N-methyl-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide

C22H24N6O3S2 — CID 137452534

IUPACN-methyl-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESCNC(=O)c1csc(-c2csc(CNC(=O)CC3=C(C4=N[C@@H](C)CC4)C(=O)NC34CC4)n2)n1
InChIInChI=1S/C22H24N6O3S2/c1-11-3-4-13(25-11)18-12(22(5-6-22)28-20(18)31)7-16(29)24-8-17-26-15(10-32-17)21-27-14(9-33-21)19(30)23-2/h9-11H,3-8H2,1-2H3,(H,23,30)(H,24,29)(H,28,31)/t11-/m0/s1
InChIKeyCSXVZHJWAREQBN-NSHDSACASA-N
MW484.61 g/mol
LogP2.21
Rot. Bonds7

About N-methyl-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide

N-methyl-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 137452534) has the molecular formula C22H24N6O3S2 and a molecular weight of 484.61 g/mol. Its IUPAC name is N-methyl-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-methyl-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID137452534
Molecular FormulaC22H24N6O3S2
Molecular Weight484.61 g/mol
Exact Mass484.14
IUPAC NameN-methyl-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESCNC(=O)c1csc(-c2csc(CNC(=O)CC3=C(C4=N[C@@H](C)CC4)C(=O)NC34CC4)n2)n1
InChIInChI=1S/C22H24N6O3S2/c1-11-3-4-13(25-11)18-12(22(5-6-22)28-20(18)31)7-16(29)24-8-17-26-15(10-32-17)21-27-14(9-33-21)19(30)23-2/h9-11H,3-8H2,1-2H3,(H,23,30)(H,24,29)(H,28,31)/t11-/m0/s1
InChIKeyCSXVZHJWAREQBN-NSHDSACASA-N
XLogP2.21
TPSA125.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-methyl-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-methyl-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide (CID 137452534) is N-methyl-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-methyl-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-methyl-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide is CNC(=O)c1csc(-c2csc(CNC(=O)CC3=C(C4=N[C@@H](C)CC4)C(=O)NC34CC4)n2)n1.
What is the InChIKey of N-methyl-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is CSXVZHJWAREQBN-NSHDSACASA-N. The full InChI is InChI=1S/C22H24N6O3S2/c1-11-3-4-13(25-11)18-12(22(5-6-22)28-20(18)31)7-16(29)24-8-17-26-15(10-32-17)21-27-14(9-33-21)19(30)23-2/h9-11H,3-8H2,1-2H3,(H,23,30)(H,24,29)(H,28,31)/t11-/m0/s1.
What are the key properties of N-methyl-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide?
N-methyl-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 484.61 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 137452534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).