N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride

C20H22ClN5OS — CID 171711983

IUPACN-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride
SMILESCl.O=C(NCc1csc(-c2ncccn2)n1)c1ccccc1CC1CCNC1
InChIInChI=1S/C20H21N5OS.ClH/c26-19(17-5-2-1-4-15(17)10-14-6-9-21-11-14)24-12-16-13-27-20(25-16)18-22-7-3-8-23-18;/h1-5,7-8,13-14,21H,6,9-12H2,(H,24,26);1H
InChIKeyDLTOCFBKGBBUFL-UHFFFAOYSA-N
MW415.95 g/mol
LogP3.10
Rot. Bonds6

About N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride

N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride (PubChem CID 171711983) has the molecular formula C20H22ClN5OS and a molecular weight of 415.95 g/mol. Its IUPAC name is N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride
PubChem CID171711983
Molecular FormulaC20H22ClN5OS
Molecular Weight415.95 g/mol
Exact Mass415.12
IUPAC NameN-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride
SMILESCl.O=C(NCc1csc(-c2ncccn2)n1)c1ccccc1CC1CCNC1
InChIInChI=1S/C20H21N5OS.ClH/c26-19(17-5-2-1-4-15(17)10-14-6-9-21-11-14)24-12-16-13-27-20(25-16)18-22-7-3-8-23-18;/h1-5,7-8,13-14,21H,6,9-12H2,(H,24,26);1H
InChIKeyDLTOCFBKGBBUFL-UHFFFAOYSA-N
XLogP3.10
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride with MolForge

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Related Compounds

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N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride
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2-(piperidin-3-ylmethyl)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride?
The IUPAC name of N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride (CID 171711983) is N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride.
What is the SMILES notation for N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride?
The canonical SMILES for N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride is Cl.O=C(NCc1csc(-c2ncccn2)n1)c1ccccc1CC1CCNC1.
What is the InChIKey of N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride?
The InChIKey is DLTOCFBKGBBUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS.ClH/c26-19(17-5-2-1-4-15(17)10-14-6-9-21-11-14)24-12-16-13-27-20(25-16)18-22-7-3-8-23-18;/h1-5,7-8,13-14,21H,6,9-12H2,(H,24,26);1H.
What are the key properties of N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride?
N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride has a molecular weight of 415.95 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride is sourced from PubChem (CID 171711983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).