N-[(1R,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;ethyl 1-(methylamino)cyclopropane-1-carboxylate

C30H39ClN6O4S — CID 158154007

IUPACN-[(1R,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;ethyl 1-(methylamino)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(NC)CC1.CN1CCc2nc(C(=O)N[C@@H]3CCCCC3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIInChI=1S/C23H26ClN5O2S.C7H13NO2/c1-29-9-8-18-20(12-29)32-23(28-18)22(31)27-17-5-3-2-4-16(17)26-21(30)19-11-13-10-14(24)6-7-15(13)25-19;1-3-10-6(9)7(8-2)4-5-7/h6-7,10-11,16-17,25H,2-5,8-9,12H2,1H3,(H,26,30)(H,27,31);8H,3-5H2,1-2H3/t16?,17-;/m1./s1
InChIKeyFVLREKNPCVMWNI-KOUJAAPTSA-N
MW615.20 g/mol
LogP4.04
Rot. Bonds7

About N-[(1R,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;ethyl 1-(methylamino)cyclopropane-1-carboxylate

N-[(1R,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;ethyl 1-(methylamino)cyclopropane-1-carboxylate (PubChem CID 158154007) has the molecular formula C30H39ClN6O4S and a molecular weight of 615.20 g/mol. Its IUPAC name is N-[(1R,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;ethyl 1-(methylamino)cyclopropane-1-carboxylate.

Molecular Properties

Compound NameN-[(1R,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;ethyl 1-(methylamino)cyclopropane-1-carboxylate
PubChem CID158154007
Molecular FormulaC30H39ClN6O4S
Molecular Weight615.20 g/mol
Exact Mass614.24
IUPAC NameN-[(1R,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;ethyl 1-(methylamino)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(NC)CC1.CN1CCc2nc(C(=O)N[C@@H]3CCCCC3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIInChI=1S/C23H26ClN5O2S.C7H13NO2/c1-29-9-8-18-20(12-29)32-23(28-18)22(31)27-17-5-3-2-4-16(17)26-21(30)19-11-13-10-14(24)6-7-15(13)25-19;1-3-10-6(9)7(8-2)4-5-7/h6-7,10-11,16-17,25H,2-5,8-9,12H2,1H3,(H,26,30)(H,27,31);8H,3-5H2,1-2H3/t16?,17-;/m1./s1
InChIKeyFVLREKNPCVMWNI-KOUJAAPTSA-N
XLogP4.04
TPSA128.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.20
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[(1R,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;ethyl 1-(methylamino)cyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;ethyl 1-(methylamino)cyclopropane-1-carboxylate?
The IUPAC name of N-[(1R,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;ethyl 1-(methylamino)cyclopropane-1-carboxylate (CID 158154007) is N-[(1R,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;ethyl 1-(methylamino)cyclopropane-1-carboxylate.
What is the SMILES notation for N-[(1R,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;ethyl 1-(methylamino)cyclopropane-1-carboxylate?
The canonical SMILES for N-[(1R,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;ethyl 1-(methylamino)cyclopropane-1-carboxylate is CCOC(=O)C1(NC)CC1.CN1CCc2nc(C(=O)N[C@@H]3CCCCC3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1.
What is the InChIKey of N-[(1R,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;ethyl 1-(methylamino)cyclopropane-1-carboxylate?
The InChIKey is FVLREKNPCVMWNI-KOUJAAPTSA-N. The full InChI is InChI=1S/C23H26ClN5O2S.C7H13NO2/c1-29-9-8-18-20(12-29)32-23(28-18)22(31)27-17-5-3-2-4-16(17)26-21(30)19-11-13-10-14(24)6-7-15(13)25-19;1-3-10-6(9)7(8-2)4-5-7/h6-7,10-11,16-17,25H,2-5,8-9,12H2,1H3,(H,26,30)(H,27,31);8H,3-5H2,1-2H3/t16?,17-;/m1./s1.
What are the key properties of N-[(1R,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;ethyl 1-(methylamino)cyclopropane-1-carboxylate?
N-[(1R,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;ethyl 1-(methylamino)cyclopropane-1-carboxylate has a molecular weight of 615.20 g/mol, XLogP of 4.04, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;ethyl 1-(methylamino)cyclopropane-1-carboxylate is sourced from PubChem (CID 158154007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).