3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(4-phenyl-1,3-thiazol-2-yl)amino]-1,2,4-triazine-6-carboxamide

C19H22N8OS — CID 89484609

IUPAC3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(4-phenyl-1,3-thiazol-2-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESNC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C19H22N8OS/c20-12-8-4-5-9-13(12)22-18-24-17(15(16(21)28)26-27-18)25-19-23-14(10-29-19)11-6-2-1-3-7-11/h1-3,6-7,10,12-13H,4-5,8-9,20H2,(H2,21,28)(H2,22,23,24,25,27)/t12-,13+/m0/s1
InChIKeyLRYQCSHWHMMYST-QWHCGFSZSA-N
MW410.51 g/mol
LogP2.52
Rot. Bonds6

About 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(4-phenyl-1,3-thiazol-2-yl)amino]-1,2,4-triazine-6-carboxamide

3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(4-phenyl-1,3-thiazol-2-yl)amino]-1,2,4-triazine-6-carboxamide (PubChem CID 89484609) has the molecular formula C19H22N8OS and a molecular weight of 410.51 g/mol. Its IUPAC name is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(4-phenyl-1,3-thiazol-2-yl)amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(4-phenyl-1,3-thiazol-2-yl)amino]-1,2,4-triazine-6-carboxamide
PubChem CID89484609
Molecular FormulaC19H22N8OS
Molecular Weight410.51 g/mol
Exact Mass410.16
IUPAC Name3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(4-phenyl-1,3-thiazol-2-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESNC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C19H22N8OS/c20-12-8-4-5-9-13(12)22-18-24-17(15(16(21)28)26-27-18)25-19-23-14(10-29-19)11-6-2-1-3-7-11/h1-3,6-7,10,12-13H,4-5,8-9,20H2,(H2,21,28)(H2,22,23,24,25,27)/t12-,13+/m0/s1
InChIKeyLRYQCSHWHMMYST-QWHCGFSZSA-N
XLogP2.52
TPSA144.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(5-phenyl-1H-pyrazol-3-yl)amino]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 24968464
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1-benzothiophen-3-ylamino)-1,2,4-triazine-6-carboxamide
CID 89484430
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1-benzothiophen-2-ylamino)-1,2,4-triazine-6-carboxamide
CID 89484698
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(4-pyridin-2-ylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide
CID 90308876
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(4-phenylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide
CID 117709696
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 6411033
2-[(1-methyl-3-phenylpyrazol-5-yl)amino]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 24968116
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 6407588
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 6415895
4-[amino(phenyl)methyl]-N-(6-phenylpyridazin-3-yl)-1,3-thiazol-2-amine
CID 155538750
4-(1-amino-2-phenylethyl)-N-(6-phenylpyridazin-3-yl)-1,3-thiazol-2-amine
CID 155562365
3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide
CID 24165121

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(4-phenyl-1,3-thiazol-2-yl)amino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(4-phenyl-1,3-thiazol-2-yl)amino]-1,2,4-triazine-6-carboxamide (CID 89484609) is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(4-phenyl-1,3-thiazol-2-yl)amino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(4-phenyl-1,3-thiazol-2-yl)amino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(4-phenyl-1,3-thiazol-2-yl)amino]-1,2,4-triazine-6-carboxamide is NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(4-phenyl-1,3-thiazol-2-yl)amino]-1,2,4-triazine-6-carboxamide?
The InChIKey is LRYQCSHWHMMYST-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H22N8OS/c20-12-8-4-5-9-13(12)22-18-24-17(15(16(21)28)26-27-18)25-19-23-14(10-29-19)11-6-2-1-3-7-11/h1-3,6-7,10,12-13H,4-5,8-9,20H2,(H2,21,28)(H2,22,23,24,25,27)/t12-,13+/m0/s1.
What are the key properties of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(4-phenyl-1,3-thiazol-2-yl)amino]-1,2,4-triazine-6-carboxamide?
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(4-phenyl-1,3-thiazol-2-yl)amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 410.51 g/mol, XLogP of 2.52, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(4-phenyl-1,3-thiazol-2-yl)amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 89484609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).