cis-(1S,2S)-2-[3-[[2-(cyclopentylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

C26H30N6O3S — CID 136950713

About cis-(1S,2S)-2-[3-[[2-(cyclopentylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

cis-(1S,2S)-2-[3-[[2-(cyclopentylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (PubChem CID 136950713) has the molecular formula C26H30N6O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is cis-(1S,2S)-2-[3-[[2-(cyclopentylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.

Molecular Properties

• Compound Name: cis-(1S,2S)-2-[3-[[2-(cyclopentylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
• PubChem CID: 136950713
• Molecular Formula: C26H30N6O3S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.21
• IUPAC Name: cis-(1S,2S)-2-[3-[[2-(cyclopentylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
• SMILES: N#C[C@H]1CCCC[C@@H]1n1nc(Nc2ccc3c(c2)CN(CC2CCCC2)S3(=O)=O)c2c(=O)[nH]ccc21
• InChI: InChI=1S/C26H30N6O3S/c27-14-18-7-3-4-8-21(18)32-22-11-12-28-26(33)24(22)25(30-32)29-20-9-10-23-19(13-20)16-31(36(23,34)35)15-17-5-1-2-6-17/h9-13,17-18,21H,1-8,15-16H2,(H,28,33)(H,29,30)/t18-,21+/m1/s1
• InChIKey: HCCXMIRNDZFAAS-NQIIRXRSSA-N
• XLogP: 4.42
• TPSA: 123.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-[3-[[2-(cyclopentylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?

The IUPAC name of cis-(1S,2S)-2-[3-[[2-(cyclopentylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (CID 136950713) is cis-(1S,2S)-2-[3-[[2-(cyclopentylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.

What is the SMILES notation for cis-(1S,2S)-2-[3-[[2-(cyclopentylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?

The canonical SMILES for cis-(1S,2S)-2-[3-[[2-(cyclopentylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is N#C[C@H]1CCCC[C@@H]1n1nc(Nc2ccc3c(c2)CN(CC2CCCC2)S3(=O)=O)c2c(=O)[nH]ccc21.

What is the InChIKey of cis-(1S,2S)-2-[3-[[2-(cyclopentylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?

The InChIKey is HCCXMIRNDZFAAS-NQIIRXRSSA-N. The full InChI is InChI=1S/C26H30N6O3S/c27-14-18-7-3-4-8-21(18)32-22-11-12-28-26(33)24(22)25(30-32)29-20-9-10-23-19(13-20)16-31(36(23,34)35)15-17-5-1-2-6-17/h9-13,17-18,21H,1-8,15-16H2,(H,28,33)(H,29,30)/t18-,21+/m1/s1.

What are the key properties of cis-(1S,2S)-2-[3-[[2-(cyclopentylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?

cis-(1S,2S)-2-[3-[[2-(cyclopentylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile has a molecular weight of 506.63 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2S)-2-[3-[[2-(cyclopentylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 136950713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).