N-[3-amino-2-methanimidoyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-2-(chloromethyl)-1,3-thiazole-4-carboxamide

C19H15ClN6OS — CID 143903868

IUPACN-[3-amino-2-methanimidoyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-2-(chloromethyl)-1,3-thiazole-4-carboxamide
SMILES[H]/N=C/c1c(N)cc(-c2ccnc3[nH]ccc23)cc1NC(=O)c1csc(CCl)n1
InChIInChI=1S/C19H15ClN6OS/c20-7-17-25-16(9-28-17)19(27)26-15-6-10(5-14(22)13(15)8-21)11-1-3-23-18-12(11)2-4-24-18/h1-6,8-9,21H,7,22H2,(H,23,24)(H,26,27)/b21-8+
InChIKeyZQVRXYWKPVILFU-ODCIPOBUSA-N
MW410.89 g/mol
LogP4.26
Rot. Bonds5

About N-[3-amino-2-methanimidoyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-2-(chloromethyl)-1,3-thiazole-4-carboxamide

N-[3-amino-2-methanimidoyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-2-(chloromethyl)-1,3-thiazole-4-carboxamide (PubChem CID 143903868) has the molecular formula C19H15ClN6OS and a molecular weight of 410.89 g/mol. Its IUPAC name is N-[3-amino-2-methanimidoyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-2-(chloromethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-amino-2-methanimidoyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-2-(chloromethyl)-1,3-thiazole-4-carboxamide
PubChem CID143903868
Molecular FormulaC19H15ClN6OS
Molecular Weight410.89 g/mol
Exact Mass410.07
IUPAC NameN-[3-amino-2-methanimidoyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-2-(chloromethyl)-1,3-thiazole-4-carboxamide
SMILES[H]/N=C/c1c(N)cc(-c2ccnc3[nH]ccc23)cc1NC(=O)c1csc(CCl)n1
InChIInChI=1S/C19H15ClN6OS/c20-7-17-25-16(9-28-17)19(27)26-15-6-10(5-14(22)13(15)8-21)11-1-3-23-18-12(11)2-4-24-18/h1-6,8-9,21H,7,22H2,(H,23,24)(H,26,27)/b21-8+
InChIKeyZQVRXYWKPVILFU-ODCIPOBUSA-N
XLogP4.26
TPSA120.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.89
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-amino-5-(5-amino-6-methoxy-3-pyridinyl)-2-methanimidoylphenyl]-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazole-4-carboxamide
CID 143903814
N-[3-amino-5-[5-(cyclohexylsulfonylamino)-6-methoxy-3-pyridinyl]-2-methanimidoylphenyl]-2-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 118874188
N-(cyclopropylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazole-4-carboxamide
CID 58896882
4-chloro-1-ethyl-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indazol-4-yl]pyrazole-5-carboxamide
CID 67318982
2-methyl-N-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-indazol-4-yl]-1,3-thiazole-4-carboxamide
CID 53233323
formic acid;6-(piperidin-1-ylmethyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-isoindol-4-yl]pyridine-2-carboxamide
CID 160530211
6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide
CID 44540595
N-[2-ethenyl-3-hydrazinyl-5-(1H-indol-4-yl)phenyl]-2-[(3-phenylmethoxypiperidin-1-yl)methyl]-1,3-thiazole-4-carboxamide
CID 89122390
4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzoic acid
CID 69192349
formic acid;6-(morpholin-4-ylmethyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-isoindol-4-yl]pyridine-2-carboxamide
CID 160856865
molecular hydrogen;N-phenyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxamide
CID 160888789
4-(3-amino-5-chloro-2-methanimidoylphenyl)-N-methylpyridin-2-amine
CID 121326283

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-2-methanimidoyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-2-(chloromethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[3-amino-2-methanimidoyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-2-(chloromethyl)-1,3-thiazole-4-carboxamide (CID 143903868) is N-[3-amino-2-methanimidoyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-2-(chloromethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[3-amino-2-methanimidoyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-2-(chloromethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[3-amino-2-methanimidoyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-2-(chloromethyl)-1,3-thiazole-4-carboxamide is [H]/N=C/c1c(N)cc(-c2ccnc3[nH]ccc23)cc1NC(=O)c1csc(CCl)n1.
What is the InChIKey of N-[3-amino-2-methanimidoyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-2-(chloromethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is ZQVRXYWKPVILFU-ODCIPOBUSA-N. The full InChI is InChI=1S/C19H15ClN6OS/c20-7-17-25-16(9-28-17)19(27)26-15-6-10(5-14(22)13(15)8-21)11-1-3-23-18-12(11)2-4-24-18/h1-6,8-9,21H,7,22H2,(H,23,24)(H,26,27)/b21-8+.
What are the key properties of N-[3-amino-2-methanimidoyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-2-(chloromethyl)-1,3-thiazole-4-carboxamide?
N-[3-amino-2-methanimidoyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-2-(chloromethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 410.89 g/mol, XLogP of 4.26, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-2-methanimidoyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-2-(chloromethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 143903868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).