2-(5-chlorothiophen-2-yl)-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-methyl-1,3-thiazole-5-carboxamide

C16H19ClN4OS2 — CID 167810583

IUPAC2-(5-chlorothiophen-2-yl)-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccc(Cl)s2)sc1C(=O)NCC1CN2CCN1CC2
InChIInChI=1S/C16H19ClN4OS2/c1-10-14(24-16(19-10)12-2-3-13(17)23-12)15(22)18-8-11-9-20-4-6-21(11)7-5-20/h2-3,11H,4-9H2,1H3,(H,18,22)
InChIKeyYFLQLHOPIDGIOJ-UHFFFAOYSA-N
MW382.94 g/mol
LogP2.56
Rot. Bonds4

About 2-(5-chlorothiophen-2-yl)-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-methyl-1,3-thiazole-5-carboxamide

2-(5-chlorothiophen-2-yl)-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 167810583) has the molecular formula C16H19ClN4OS2 and a molecular weight of 382.94 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID167810583
Molecular FormulaC16H19ClN4OS2
Molecular Weight382.94 g/mol
Exact Mass382.07
IUPAC Name2-(5-chlorothiophen-2-yl)-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccc(Cl)s2)sc1C(=O)NCC1CN2CCN1CC2
InChIInChI=1S/C16H19ClN4OS2/c1-10-14(24-16(19-10)12-2-3-13(17)23-12)15(22)18-8-11-9-20-4-6-21(11)7-5-20/h2-3,11H,4-9H2,1H3,(H,18,22)
InChIKeyYFLQLHOPIDGIOJ-UHFFFAOYSA-N
XLogP2.56
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.94
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5-chlorothiophen-2-yl)-4-methyl-N-(pyrrolidin-2-ylmethyl)-1,3-thiazole-5-carboxamide;hydrochloride
CID 119510760
2-(5-chlorothiophen-2-yl)-4-methyl-N-(2-piperazin-1-ylethyl)-1,3-thiazole-5-carboxamide;hydrochloride
CID 119445691
2-(5-chlorothiophen-2-yl)-4-methyl-N-pyrrolidin-3-yl-1,3-thiazole-5-carboxamide;hydrochloride
CID 119450424
2-(5-chlorothiophen-2-yl)-4-methyl-N-[(6-methyl-2-pyridinyl)methyl]-1,3-thiazole-5-carboxamide
CID 86848562
2-(5-chlorothiophen-2-yl)-4-methyl-N-(2-piperidin-3-ylethyl)-1,3-thiazole-5-carboxamide;hydrochloride
CID 119555874
1-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122118470
[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride
CID 119622366
N-[1-(aminomethyl)cyclopentyl]-2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxamide;hydrochloride
CID 119565568
[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]-(2-methylpiperazin-1-yl)methanone
CID 119470707
[(3R)-1-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidin-3-yl]urea
CID 97249017
N-[(5-chlorothiophen-2-yl)methyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 55873365
2-(5-chlorothiophen-2-yl)-N-[[3-(cyanomethoxy)phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 86946620

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-methyl-1,3-thiazole-5-carboxamide (CID 167810583) is 2-(5-chlorothiophen-2-yl)-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-methyl-1,3-thiazole-5-carboxamide is Cc1nc(-c2ccc(Cl)s2)sc1C(=O)NCC1CN2CCN1CC2.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is YFLQLHOPIDGIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4OS2/c1-10-14(24-16(19-10)12-2-3-13(17)23-12)15(22)18-8-11-9-20-4-6-21(11)7-5-20/h2-3,11H,4-9H2,1H3,(H,18,22).
What are the key properties of 2-(5-chlorothiophen-2-yl)-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-methyl-1,3-thiazole-5-carboxamide?
2-(5-chlorothiophen-2-yl)-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 382.94 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 167810583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).