(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)pyrrolidine-3-carboxamide;dihydrochloride

C18H27Cl2N5OS — CID 120941815

IUPAC(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)pyrrolidine-3-carboxamide;dihydrochloride
SMILESCc1nc2c(s1)C(N(C)C(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1)CCC2.Cl.Cl
InChIInChI=1S/C18H25N5OS.2ClH/c1-11-21-15-5-4-6-16(17(15)25-11)23(3)18(24)14-9-19-8-13(14)12-7-20-22(2)10-12;;/h7,10,13-14,16,19H,4-6,8-9H2,1-3H3;2*1H/t13-,14+,16?;;/m1../s1
InChIKeyOCFMIWJYDSNJKE-RRZQRTTDSA-N
MW432.42 g/mol
LogP2.87
Rot. Bonds3

About (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)pyrrolidine-3-carboxamide;dihydrochloride

(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)pyrrolidine-3-carboxamide;dihydrochloride (PubChem CID 120941815) has the molecular formula C18H27Cl2N5OS and a molecular weight of 432.42 g/mol. Its IUPAC name is (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)pyrrolidine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)pyrrolidine-3-carboxamide;dihydrochloride
PubChem CID120941815
Molecular FormulaC18H27Cl2N5OS
Molecular Weight432.42 g/mol
Exact Mass431.13
IUPAC Name(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)pyrrolidine-3-carboxamide;dihydrochloride
SMILESCc1nc2c(s1)C(N(C)C(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1)CCC2.Cl.Cl
InChIInChI=1S/C18H25N5OS.2ClH/c1-11-21-15-5-4-6-16(17(15)25-11)23(3)18(24)14-9-19-8-13(14)12-7-20-22(2)10-12;;/h7,10,13-14,16,19H,4-6,8-9H2,1-3H3;2*1H/t13-,14+,16?;;/m1../s1
InChIKeyOCFMIWJYDSNJKE-RRZQRTTDSA-N
XLogP2.87
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
CID 119886851
(3R,4S)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120927079
N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119886852
3-amino-N,2-dimethyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)butanamide;dihydrochloride
CID 120503984
(3R,4S)-N-methyl-N-(4-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120921655
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
CID 120918618
(3R,4S)-N-[2-(cyclopropylamino)-2-oxoethyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120919602
(3R,4S)-N-[(4-ethylphenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918369
N-methyl-2-(methylamino)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)acetamide;dihydrochloride
CID 119886861
[4-[(dimethylamino)methyl]piperidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
CID 120939318
(3R,4S)-N-cyclobutyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120924751
(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120919349

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)pyrrolidine-3-carboxamide;dihydrochloride?
The IUPAC name of (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)pyrrolidine-3-carboxamide;dihydrochloride (CID 120941815) is (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)pyrrolidine-3-carboxamide;dihydrochloride.
What is the SMILES notation for (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)pyrrolidine-3-carboxamide;dihydrochloride?
The canonical SMILES for (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)pyrrolidine-3-carboxamide;dihydrochloride is Cc1nc2c(s1)C(N(C)C(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1)CCC2.Cl.Cl.
What is the InChIKey of (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)pyrrolidine-3-carboxamide;dihydrochloride?
The InChIKey is OCFMIWJYDSNJKE-RRZQRTTDSA-N. The full InChI is InChI=1S/C18H25N5OS.2ClH/c1-11-21-15-5-4-6-16(17(15)25-11)23(3)18(24)14-9-19-8-13(14)12-7-20-22(2)10-12;;/h7,10,13-14,16,19H,4-6,8-9H2,1-3H3;2*1H/t13-,14+,16?;;/m1../s1.
What are the key properties of (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)pyrrolidine-3-carboxamide;dihydrochloride?
(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)pyrrolidine-3-carboxamide;dihydrochloride has a molecular weight of 432.42 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)pyrrolidine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 120941815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).