(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

C18H26ClN5OS — CID 120927079

IUPAC(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
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2nc3c(s2)CCCCCC3)cn1
InChIInChI=1S/C18H25N5OS.ClH/c1-23-11-12(8-20-23)13-9-19-10-14(13)17(24)22-18-21-15-6-4-2-3-5-7-16(15)25-18;/h8,11,13-14,19H,2-7,9-10H2,1H3,(H,21,22,24);1H/t13-,14+;/m1./s1
InChIKeyVDMVALXGLDOTAA-DFQHDRSWSA-N
MW395.96 g/mol
LogP2.90
Rot. Bonds3

About (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

(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 (PubChem CID 120927079) has the molecular formula C18H26ClN5OS and a molecular weight of 395.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID120927079
Molecular FormulaC18H26ClN5OS
Molecular Weight395.96 g/mol
Exact Mass395.15
IUPAC Name(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
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2nc3c(s2)CCCCCC3)cn1
InChIInChI=1S/C18H25N5OS.ClH/c1-23-11-12(8-20-23)13-9-19-10-14(13)17(24)22-18-21-15-6-4-2-3-5-7-16(15)25-18;/h8,11,13-14,19H,2-7,9-10H2,1H3,(H,21,22,24);1H/t13-,14+;/m1./s1
InChIKeyVDMVALXGLDOTAA-DFQHDRSWSA-N
XLogP2.90
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.96
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918020
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 120917398
(3R,4S)-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918149
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120920176
(3S,4S)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-4-methylpyrrolidine-3-carboxamide
CID 98540107
(3R,4S)-N-(6-methyl-1,3-benzothiazol-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917566
(3R,4S)-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120918150
(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-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917904
(3R,4S)-N-(4-ethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917504
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 120919205
(3R,4S)-N-(3,5-dimethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917484

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2nc3c(s2)CCCCCC3)cn1.
What is the InChIKey of (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?
The InChIKey is VDMVALXGLDOTAA-DFQHDRSWSA-N. The full InChI is InChI=1S/C18H25N5OS.ClH/c1-23-11-12(8-20-23)13-9-19-10-14(13)17(24)22-18-21-15-6-4-2-3-5-7-16(15)25-18;/h8,11,13-14,19H,2-7,9-10H2,1H3,(H,21,22,24);1H/t13-,14+;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 395.96 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 120927079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).