4,5-dichloro-N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-1,2-thiazole-3-carboxamide

C28H31Cl2N9O5S — CID 11072450

IUPAC4,5-dichloro-N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-1,2-thiazole-3-carboxamide
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nsc(Cl)c4Cl)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1
InChIInChI=1S/C28H31Cl2N9O5S/c1-36-13-16(10-19(36)25(40)31-4-5-39-6-8-44-9-7-39)32-26(41)20-11-17(14-37(20)2)33-27(42)21-12-18(15-38(21)3)34-28(43)23-22(29)24(30)45-35-23/h10-15H,4-9H2,1-3H3,(H,31,40)(H,32,41)(H,33,42)(H,34,43)
InChIKeyKDXGCSDAESTOTN-UHFFFAOYSA-N
MW676.59 g/mol
LogP3.28
Rot. Bonds10

About 4,5-dichloro-N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-1,2-thiazole-3-carboxamide

4,5-dichloro-N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-1,2-thiazole-3-carboxamide (PubChem CID 11072450) has the molecular formula C28H31Cl2N9O5S and a molecular weight of 676.59 g/mol. Its IUPAC name is 4,5-dichloro-N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-1,2-thiazole-3-carboxamide.

Molecular Properties

Compound Name4,5-dichloro-N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-1,2-thiazole-3-carboxamide
PubChem CID11072450
Molecular FormulaC28H31Cl2N9O5S
Molecular Weight676.59 g/mol
Exact Mass675.15
IUPAC Name4,5-dichloro-N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-1,2-thiazole-3-carboxamide
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nsc(Cl)c4Cl)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1
InChIInChI=1S/C28H31Cl2N9O5S/c1-36-13-16(10-19(36)25(40)31-4-5-39-6-8-44-9-7-39)32-26(41)20-11-17(14-37(20)2)33-27(42)21-12-18(15-38(21)3)34-28(43)23-22(29)24(30)45-35-23/h10-15H,4-9H2,1-3H3,(H,31,40)(H,32,41)(H,33,42)(H,34,43)
InChIKeyKDXGCSDAESTOTN-UHFFFAOYSA-N
XLogP3.28
TPSA156.55 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.59
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 4,5-dichloro-N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-1,2-thiazole-3-carboxamide with MolForge

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Related Compounds

4-[(5-chlorothiophene-2-carbonyl)amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
CID 10941267
4-acetamido-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide
CID 59656712
4-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutanoic acid
CID 155539751
S-methyl N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamothioate
CID 123406692
4-formamido-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
CID 127047136
N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-2-carboxamide
CID 10984873
4-[[4-[[4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide
CID 10908617
4-(furan-3-carbonylamino)-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
CID 11146356
N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazo[1,2-a]pyridine-2-carboxamide
CID 11006761
4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]thiophene-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide
CID 10282984
4-[[4-[[4-(1-aminoethylideneamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155555518
N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-1H-indole-2-carboxamide
CID 10952359

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-1,2-thiazole-3-carboxamide?
The IUPAC name of 4,5-dichloro-N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-1,2-thiazole-3-carboxamide (CID 11072450) is 4,5-dichloro-N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-1,2-thiazole-3-carboxamide.
What is the SMILES notation for 4,5-dichloro-N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-1,2-thiazole-3-carboxamide?
The canonical SMILES for 4,5-dichloro-N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-1,2-thiazole-3-carboxamide is Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nsc(Cl)c4Cl)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1.
What is the InChIKey of 4,5-dichloro-N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-1,2-thiazole-3-carboxamide?
The InChIKey is KDXGCSDAESTOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N9O5S/c1-36-13-16(10-19(36)25(40)31-4-5-39-6-8-44-9-7-39)32-26(41)20-11-17(14-37(20)2)33-27(42)21-12-18(15-38(21)3)34-28(43)23-22(29)24(30)45-35-23/h10-15H,4-9H2,1-3H3,(H,31,40)(H,32,41)(H,33,42)(H,34,43).
What are the key properties of 4,5-dichloro-N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-1,2-thiazole-3-carboxamide?
4,5-dichloro-N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-1,2-thiazole-3-carboxamide has a molecular weight of 676.59 g/mol, XLogP of 3.28, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-1,2-thiazole-3-carboxamide is sourced from PubChem (CID 11072450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).