2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[5-(diaminomethylideneamino)pentyl]-1,3-thiazole-4-carboxamide

C22H28ClN9O2S — CID 137465077

IUPAC2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[5-(diaminomethylideneamino)pentyl]-1,3-thiazole-4-carboxamide
SMILESNC(N)=NCCCCCNC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1
InChIInChI=1S/C22H28ClN9O2S/c23-13-4-5-18-29-15(11-31(18)9-13)21(34)32-10-14(24)8-17(32)20-30-16(12-35-20)19(33)27-6-2-1-3-7-28-22(25)26/h4-5,9,11-12,14,17H,1-3,6-8,10,24H2,(H,27,33)(H4,25,26,28)/t14-,17+/m1/s1
InChIKeyKBCPCNVORWUACK-PBHICJAKSA-N
MW518.05 g/mol
LogP1.53
Rot. Bonds9

About 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[5-(diaminomethylideneamino)pentyl]-1,3-thiazole-4-carboxamide

2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[5-(diaminomethylideneamino)pentyl]-1,3-thiazole-4-carboxamide (PubChem CID 137465077) has the molecular formula C22H28ClN9O2S and a molecular weight of 518.05 g/mol. Its IUPAC name is 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[5-(diaminomethylideneamino)pentyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[5-(diaminomethylideneamino)pentyl]-1,3-thiazole-4-carboxamide
PubChem CID137465077
Molecular FormulaC22H28ClN9O2S
Molecular Weight518.05 g/mol
Exact Mass517.18
IUPAC Name2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[5-(diaminomethylideneamino)pentyl]-1,3-thiazole-4-carboxamide
SMILESNC(N)=NCCCCCNC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1
InChIInChI=1S/C22H28ClN9O2S/c23-13-4-5-18-29-15(11-31(18)9-13)21(34)32-10-14(24)8-17(32)20-30-16(12-35-20)19(33)27-6-2-1-3-7-28-22(25)26/h4-5,9,11-12,14,17H,1-3,6-8,10,24H2,(H,27,33)(H4,25,26,28)/t14-,17+/m1/s1
InChIKeyKBCPCNVORWUACK-PBHICJAKSA-N
XLogP1.53
TPSA170.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.05
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[5-(diaminomethylideneamino)pentyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[5-(diaminomethylideneamino)pentyl]-1,3-thiazole-4-carboxamide (CID 137465077) is 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[5-(diaminomethylideneamino)pentyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[5-(diaminomethylideneamino)pentyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[5-(diaminomethylideneamino)pentyl]-1,3-thiazole-4-carboxamide is NC(N)=NCCCCCNC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1.
What is the InChIKey of 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[5-(diaminomethylideneamino)pentyl]-1,3-thiazole-4-carboxamide?
The InChIKey is KBCPCNVORWUACK-PBHICJAKSA-N. The full InChI is InChI=1S/C22H28ClN9O2S/c23-13-4-5-18-29-15(11-31(18)9-13)21(34)32-10-14(24)8-17(32)20-30-16(12-35-20)19(33)27-6-2-1-3-7-28-22(25)26/h4-5,9,11-12,14,17H,1-3,6-8,10,24H2,(H,27,33)(H4,25,26,28)/t14-,17+/m1/s1.
What are the key properties of 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[5-(diaminomethylideneamino)pentyl]-1,3-thiazole-4-carboxamide?
2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[5-(diaminomethylideneamino)pentyl]-1,3-thiazole-4-carboxamide has a molecular weight of 518.05 g/mol, XLogP of 1.53, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[5-(diaminomethylideneamino)pentyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 137465077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).