3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1-benzothiophen-3-ylamino)-1,2,4-triazine-6-carboxamide

C18H21N7OS — CID 89484430

IUPAC3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1-benzothiophen-3-ylamino)-1,2,4-triazine-6-carboxamide
SMILESNC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1csc2ccccc12
InChIInChI=1S/C18H21N7OS/c19-11-6-2-3-7-12(11)22-18-23-17(15(16(20)26)24-25-18)21-13-9-27-14-8-4-1-5-10(13)14/h1,4-5,8-9,11-12H,2-3,6-7,19H2,(H2,20,26)(H2,21,22,23,25)/t11-,12+/m0/s1
InChIKeyKLZNVMDVASBUQX-NWDGAFQWSA-N
MW383.48 g/mol
LogP2.61
Rot. Bonds5

About 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1-benzothiophen-3-ylamino)-1,2,4-triazine-6-carboxamide

3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1-benzothiophen-3-ylamino)-1,2,4-triazine-6-carboxamide (PubChem CID 89484430) has the molecular formula C18H21N7OS and a molecular weight of 383.48 g/mol. Its IUPAC name is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1-benzothiophen-3-ylamino)-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1-benzothiophen-3-ylamino)-1,2,4-triazine-6-carboxamide
PubChem CID89484430
Molecular FormulaC18H21N7OS
Molecular Weight383.48 g/mol
Exact Mass383.15
IUPAC Name3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1-benzothiophen-3-ylamino)-1,2,4-triazine-6-carboxamide
SMILESNC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1csc2ccccc12
InChIInChI=1S/C18H21N7OS/c19-11-6-2-3-7-12(11)22-18-23-17(15(16(20)26)24-25-18)21-13-9-27-14-8-4-1-5-10(13)14/h1,4-5,8-9,11-12H,2-3,6-7,19H2,(H2,20,26)(H2,21,22,23,25)/t11-,12+/m0/s1
InChIKeyKLZNVMDVASBUQX-NWDGAFQWSA-N
XLogP2.61
TPSA131.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1-benzothiophen-3-ylamino)-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1-benzothiophen-3-ylamino)-1,2,4-triazine-6-carboxamide (CID 89484430) is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1-benzothiophen-3-ylamino)-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1-benzothiophen-3-ylamino)-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1-benzothiophen-3-ylamino)-1,2,4-triazine-6-carboxamide is NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1csc2ccccc12.
What is the InChIKey of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1-benzothiophen-3-ylamino)-1,2,4-triazine-6-carboxamide?
The InChIKey is KLZNVMDVASBUQX-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H21N7OS/c19-11-6-2-3-7-12(11)22-18-23-17(15(16(20)26)24-25-18)21-13-9-27-14-8-4-1-5-10(13)14/h1,4-5,8-9,11-12H,2-3,6-7,19H2,(H2,20,26)(H2,21,22,23,25)/t11-,12+/m0/s1.
What are the key properties of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1-benzothiophen-3-ylamino)-1,2,4-triazine-6-carboxamide?
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1-benzothiophen-3-ylamino)-1,2,4-triazine-6-carboxamide has a molecular weight of 383.48 g/mol, XLogP of 2.61, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1-benzothiophen-3-ylamino)-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 89484430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).