5-[[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-chloro-1,2-thiazole-4-carbonitrile

C18H16ClN5S — CID 94410190

IUPAC5-[[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-chloro-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1N[C@H]1CCCc2c1cnn2Cc1ccccc1
InChIInChI=1S/C18H16ClN5S/c19-17-13(9-20)18(25-23-17)22-15-7-4-8-16-14(15)10-21-24(16)11-12-5-2-1-3-6-12/h1-3,5-6,10,15,22H,4,7-8,11H2/t15-/m0/s1
InChIKeyWKUMFSDIIIVWES-HNNXBMFYSA-N
MW369.88 g/mol
LogP4.40
Rot. Bonds4

About 5-[[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-chloro-1,2-thiazole-4-carbonitrile

5-[[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-chloro-1,2-thiazole-4-carbonitrile (PubChem CID 94410190) has the molecular formula C18H16ClN5S and a molecular weight of 369.88 g/mol. Its IUPAC name is 5-[[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-chloro-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-[[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-chloro-1,2-thiazole-4-carbonitrile
PubChem CID94410190
Molecular FormulaC18H16ClN5S
Molecular Weight369.88 g/mol
Exact Mass369.08
IUPAC Name5-[[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-chloro-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1N[C@H]1CCCc2c1cnn2Cc1ccccc1
InChIInChI=1S/C18H16ClN5S/c19-17-13(9-20)18(25-23-17)22-15-7-4-8-16-14(15)10-21-24(16)11-12-5-2-1-3-6-12/h1-3,5-6,10,15,22H,4,7-8,11H2/t15-/m0/s1
InChIKeyWKUMFSDIIIVWES-HNNXBMFYSA-N
XLogP4.40
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.88
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-chloro-1,2-thiazole-4-carbonitrile with MolForge

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Related Compounds

2-[[[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]amino]methylidene]propanedinitrile
CID 39323178
1-benzyl-N-[(1-methylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 86772207
1-benzyl-N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)cyclopropane-1-carboxamide
CID 167862011
1-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[1-(4-cyanophenyl)ethyl]urea
CID 55751536
(4S)-1-benzyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydroindazol-4-amine
CID 32882998
(4S)-1-benzyl-N-[4-(difluoromethylsulfonyl)phenyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 94410192
(4S)-1-benzyl-N-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 34543294
N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2-(2-hydroxyphenyl)acetamide
CID 52513366
1-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(dicyclopropylmethyl)urea
CID 94187302
N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2-methoxyacetamide
CID 31897688
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-1,4-thiazepane-4-carboxamide
CID 87007748
1-[(4-chlorophenyl)methyl]-N-propyl-4,5,6,7-tetrahydroindazol-4-amine
CID 65356370

Frequently Asked Questions

What is the IUPAC name of 5-[[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-chloro-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-[[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-chloro-1,2-thiazole-4-carbonitrile (CID 94410190) is 5-[[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-chloro-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-[[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-chloro-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-[[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-chloro-1,2-thiazole-4-carbonitrile is N#Cc1c(Cl)nsc1N[C@H]1CCCc2c1cnn2Cc1ccccc1.
What is the InChIKey of 5-[[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-chloro-1,2-thiazole-4-carbonitrile?
The InChIKey is WKUMFSDIIIVWES-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16ClN5S/c19-17-13(9-20)18(25-23-17)22-15-7-4-8-16-14(15)10-21-24(16)11-12-5-2-1-3-6-12/h1-3,5-6,10,15,22H,4,7-8,11H2/t15-/m0/s1.
What are the key properties of 5-[[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-chloro-1,2-thiazole-4-carbonitrile?
5-[[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-chloro-1,2-thiazole-4-carbonitrile has a molecular weight of 369.88 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-chloro-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 94410190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).