4-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]-N-methylpiperidine-1-carboxamide

C23H33N7O2S — CID 127053741

IUPAC4-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]-N-methylpiperidine-1-carboxamide
SMILESCNC(=O)N1CCC(C2NC(=O)C(c3nc4ccccc4s3)C(N[C@@H]3CCCNC3)N2)CC1
InChIInChI=1S/C23H33N7O2S/c1-24-23(32)30-11-8-14(9-12-30)19-28-20(26-15-5-4-10-25-13-15)18(21(31)29-19)22-27-16-6-2-3-7-17(16)33-22/h2-3,6-7,14-15,18-20,25-26,28H,4-5,8-13H2,1H3,(H,24,32)(H,29,31)/t15-,18?,19?,20?/m1/s1
InChIKeyISCLPBJTCBJIND-QJYZWNGJSA-N
MW471.63 g/mol
LogP1.14
Rot. Bonds4

About 4-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]-N-methylpiperidine-1-carboxamide

4-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]-N-methylpiperidine-1-carboxamide (PubChem CID 127053741) has the molecular formula C23H33N7O2S and a molecular weight of 471.63 g/mol. Its IUPAC name is 4-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]-N-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]-N-methylpiperidine-1-carboxamide
PubChem CID127053741
Molecular FormulaC23H33N7O2S
Molecular Weight471.63 g/mol
Exact Mass471.24
IUPAC Name4-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]-N-methylpiperidine-1-carboxamide
SMILESCNC(=O)N1CCC(C2NC(=O)C(c3nc4ccccc4s3)C(N[C@@H]3CCCNC3)N2)CC1
InChIInChI=1S/C23H33N7O2S/c1-24-23(32)30-11-8-14(9-12-30)19-28-20(26-15-5-4-10-25-13-15)18(21(31)29-19)22-27-16-6-2-3-7-17(16)33-22/h2-3,6-7,14-15,18-20,25-26,28H,4-5,8-13H2,1H3,(H,24,32)(H,29,31)/t15-,18?,19?,20?/m1/s1
InChIKeyISCLPBJTCBJIND-QJYZWNGJSA-N
XLogP1.14
TPSA110.42 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.63
LogP ≤ 51.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]-N-methylpiperidine-1-carboxamide?
The IUPAC name of 4-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]-N-methylpiperidine-1-carboxamide (CID 127053741) is 4-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]-N-methylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]-N-methylpiperidine-1-carboxamide?
The canonical SMILES for 4-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]-N-methylpiperidine-1-carboxamide is CNC(=O)N1CCC(C2NC(=O)C(c3nc4ccccc4s3)C(N[C@@H]3CCCNC3)N2)CC1.
What is the InChIKey of 4-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]-N-methylpiperidine-1-carboxamide?
The InChIKey is ISCLPBJTCBJIND-QJYZWNGJSA-N. The full InChI is InChI=1S/C23H33N7O2S/c1-24-23(32)30-11-8-14(9-12-30)19-28-20(26-15-5-4-10-25-13-15)18(21(31)29-19)22-27-16-6-2-3-7-17(16)33-22/h2-3,6-7,14-15,18-20,25-26,28H,4-5,8-13H2,1H3,(H,24,32)(H,29,31)/t15-,18?,19?,20?/m1/s1.
What are the key properties of 4-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]-N-methylpiperidine-1-carboxamide?
4-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]-N-methylpiperidine-1-carboxamide has a molecular weight of 471.63 g/mol, XLogP of 1.14, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 127053741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).