4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(3-methoxyphenyl)-1,3-thiazol-2-amine

C18H14Cl2N4OS — CID 141359886

IUPAC4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(3-methoxyphenyl)-1,3-thiazol-2-amine
SMILESCOc1cccc(Nc2nc(Cl)c(Cc3c[nH]c4ncc(Cl)cc34)s2)c1
InChIInChI=1S/C18H14Cl2N4OS/c1-25-13-4-2-3-12(7-13)23-18-24-16(20)15(26-18)5-10-8-21-17-14(10)6-11(19)9-22-17/h2-4,6-9H,5H2,1H3,(H,21,22)(H,23,24)
InChIKeyQTUIWSIRQAWIIB-UHFFFAOYSA-N
MW405.31 g/mol
LogP5.67
Rot. Bonds5

About 4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(3-methoxyphenyl)-1,3-thiazol-2-amine

4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(3-methoxyphenyl)-1,3-thiazol-2-amine (PubChem CID 141359886) has the molecular formula C18H14Cl2N4OS and a molecular weight of 405.31 g/mol. Its IUPAC name is 4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(3-methoxyphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(3-methoxyphenyl)-1,3-thiazol-2-amine
PubChem CID141359886
Molecular FormulaC18H14Cl2N4OS
Molecular Weight405.31 g/mol
Exact Mass404.03
IUPAC Name4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(3-methoxyphenyl)-1,3-thiazol-2-amine
SMILESCOc1cccc(Nc2nc(Cl)c(Cc3c[nH]c4ncc(Cl)cc34)s2)c1
InChIInChI=1S/C18H14Cl2N4OS/c1-25-13-4-2-3-12(7-13)23-18-24-16(20)15(26-18)5-10-8-21-17-14(10)6-11(19)9-22-17/h2-4,6-9H,5H2,1H3,(H,21,22)(H,23,24)
InChIKeyQTUIWSIRQAWIIB-UHFFFAOYSA-N
XLogP5.67
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.31
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(2-methoxyphenyl)pyrimidin-2-amine
CID 54589335
5-chloro-3-[[3-chloro-5-[2-(6-methoxy-3-pyridinyl)ethyl]thiophen-2-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 58442130
5-(2-aminoethyl)-N-(3-methoxyphenyl)-4-methyl-1,3-thiazol-2-amine
CID 94694003
5-methoxy-N-(3-methoxyphenyl)-1,3-benzothiazol-2-amine
CID 7489943
3-[[2-chloro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine
CID 58259117
4-chloro-N-(3-methoxyphenyl)thieno[2,3-d]pyrimidin-2-amine
CID 82316516
N-(3-ethoxyphenyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 53414475
3-[(2-fluoro-3-methoxyphenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 58087321
5-chloro-3-[[2-[2-(3-methylphenyl)ethyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 58258945
5-chloro-3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 58442210
3-chloro-N-(3-methoxyphenyl)-1,2,4-triazin-5-amine
CID 115001203
2-[2-(3-chloroanilino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid
CID 1342093

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(3-methoxyphenyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(3-methoxyphenyl)-1,3-thiazol-2-amine (CID 141359886) is 4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(3-methoxyphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(3-methoxyphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(3-methoxyphenyl)-1,3-thiazol-2-amine is COc1cccc(Nc2nc(Cl)c(Cc3c[nH]c4ncc(Cl)cc34)s2)c1.
What is the InChIKey of 4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(3-methoxyphenyl)-1,3-thiazol-2-amine?
The InChIKey is QTUIWSIRQAWIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N4OS/c1-25-13-4-2-3-12(7-13)23-18-24-16(20)15(26-18)5-10-8-21-17-14(10)6-11(19)9-22-17/h2-4,6-9H,5H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(3-methoxyphenyl)-1,3-thiazol-2-amine?
4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(3-methoxyphenyl)-1,3-thiazol-2-amine has a molecular weight of 405.31 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(3-methoxyphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 141359886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).