5-chloro-4-(4,5-dihydro-1,3-thiazol-2-ylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzamide

C18H25ClN4O2S — CID 70352618

IUPAC5-chloro-4-(4,5-dihydro-1,3-thiazol-2-ylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzamide
SMILESCCN1CCCC1CNC(=O)c1cc(Cl)c(NC2=NCCS2)cc1OC
InChIInChI=1S/C18H25ClN4O2S/c1-3-23-7-4-5-12(23)11-21-17(24)13-9-14(19)15(10-16(13)25-2)22-18-20-6-8-26-18/h9-10,12H,3-8,11H2,1-2H3,(H,20,22)(H,21,24)
InChIKeyXEQVAOQSDRCQQK-UHFFFAOYSA-N
MW396.94 g/mol
LogP3.08
Rot. Bonds6

About 5-chloro-4-(4,5-dihydro-1,3-thiazol-2-ylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzamide

5-chloro-4-(4,5-dihydro-1,3-thiazol-2-ylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzamide (PubChem CID 70352618) has the molecular formula C18H25ClN4O2S and a molecular weight of 396.94 g/mol. Its IUPAC name is 5-chloro-4-(4,5-dihydro-1,3-thiazol-2-ylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-chloro-4-(4,5-dihydro-1,3-thiazol-2-ylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzamide
PubChem CID70352618
Molecular FormulaC18H25ClN4O2S
Molecular Weight396.94 g/mol
Exact Mass396.14
IUPAC Name5-chloro-4-(4,5-dihydro-1,3-thiazol-2-ylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzamide
SMILESCCN1CCCC1CNC(=O)c1cc(Cl)c(NC2=NCCS2)cc1OC
InChIInChI=1S/C18H25ClN4O2S/c1-3-23-7-4-5-12(23)11-21-17(24)13-9-14(19)15(10-16(13)25-2)22-18-20-6-8-26-18/h9-10,12H,3-8,11H2,1-2H3,(H,20,22)(H,21,24)
InChIKeyXEQVAOQSDRCQQK-UHFFFAOYSA-N
XLogP3.08
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.94
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6-methoxy-2H-benzotriazole-5-carboxamide
CID 92973518
3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxybenzamide
CID 15167696
5-amino-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxybenzamide
CID 827298
4-(dimethylamino)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxy-5-(propanoylamino)benzamide
CID 1379333
N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(methanesulfonamido)-2,4-dimethoxybenzamide
CID 12848761
4-(ethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
CID 134543671
4-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
CID 165341550
N-[(1-ethylpyrrolidin-2-yl)methyl]-6-methoxy-3H-benzotriazole-5-carboxamide
CID 135624031
N-[(1-ethylazepan-2-yl)methyl]-6-methoxy-2H-benzotriazole-5-carboxamide
CID 67703253
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxy-5-piperidin-1-ylsulfonylbenzamide
CID 42589509
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxy-5-propylbenzamide
CID 15167693
N-[(1-ethylpyrrolidin-2-yl)methyl]-7-iodo-3-methoxynaphthalene-2-carboxamide
CID 14528112

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(4,5-dihydro-1,3-thiazol-2-ylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzamide?
The IUPAC name of 5-chloro-4-(4,5-dihydro-1,3-thiazol-2-ylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzamide (CID 70352618) is 5-chloro-4-(4,5-dihydro-1,3-thiazol-2-ylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzamide.
What is the SMILES notation for 5-chloro-4-(4,5-dihydro-1,3-thiazol-2-ylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzamide?
The canonical SMILES for 5-chloro-4-(4,5-dihydro-1,3-thiazol-2-ylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzamide is CCN1CCCC1CNC(=O)c1cc(Cl)c(NC2=NCCS2)cc1OC.
What is the InChIKey of 5-chloro-4-(4,5-dihydro-1,3-thiazol-2-ylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzamide?
The InChIKey is XEQVAOQSDRCQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O2S/c1-3-23-7-4-5-12(23)11-21-17(24)13-9-14(19)15(10-16(13)25-2)22-18-20-6-8-26-18/h9-10,12H,3-8,11H2,1-2H3,(H,20,22)(H,21,24).
What are the key properties of 5-chloro-4-(4,5-dihydro-1,3-thiazol-2-ylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzamide?
5-chloro-4-(4,5-dihydro-1,3-thiazol-2-ylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzamide has a molecular weight of 396.94 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(4,5-dihydro-1,3-thiazol-2-ylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzamide is sourced from PubChem (CID 70352618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).