tert-butyl N-[5-[[2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]carbamate

C28H31F2N5O4S — CID 164751642

About tert-butyl N-[5-[[2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]carbamate

tert-butyl N-[5-[[2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]carbamate (PubChem CID 164751642) has the molecular formula C28H31F2N5O4S and a molecular weight of 571.65 g/mol. Its IUPAC name is tert-butyl N-[5-[[2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[[2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]carbamate
• PubChem CID: 164751642
• Molecular Formula: C28H31F2N5O4S
• Molecular Weight: 571.65 g/mol
• Exact Mass: 571.21
• IUPAC Name: tert-butyl N-[5-[[2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]carbamate
• SMILES: C[C@@H]1CN(C(=O)C(=O)Nc2cnc(NC(=O)OC(C)(C)C)c(C3CC3)c2)[C@@H](c2ccc3scnc3c2)CC1(F)F
• InChI: InChI=1S/C28H31F2N5O4S/c1-15-13-35(21(11-28(15,29)30)17-7-8-22-20(9-17)32-14-40-22)25(37)24(36)33-18-10-19(16-5-6-16)23(31-12-18)34-26(38)39-27(2,3)4/h7-10,12,14-16,21H,5-6,11,13H2,1-4H3,(H,33,36)(H,31,34,38)/t15-,21-/m1/s1
• InChIKey: VEHKPJLKXYTMLP-QVKFZJNVSA-N
• XLogP: 6.10
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.65
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[5-[[2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]carbamate (CID 164751642) is tert-butyl N-[5-[[2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[[2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[[2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]carbamate is C[C@@H]1CN(C(=O)C(=O)Nc2cnc(NC(=O)OC(C)(C)C)c(C3CC3)c2)[C@@H](c2ccc3scnc3c2)CC1(F)F.

What is the InChIKey of tert-butyl N-[5-[[2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]carbamate?

The InChIKey is VEHKPJLKXYTMLP-QVKFZJNVSA-N. The full InChI is InChI=1S/C28H31F2N5O4S/c1-15-13-35(21(11-28(15,29)30)17-7-8-22-20(9-17)32-14-40-22)25(37)24(36)33-18-10-19(16-5-6-16)23(31-12-18)34-26(38)39-27(2,3)4/h7-10,12,14-16,21H,5-6,11,13H2,1-4H3,(H,33,36)(H,31,34,38)/t15-,21-/m1/s1.

What are the key properties of tert-butyl N-[5-[[2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]carbamate?

tert-butyl N-[5-[[2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]carbamate has a molecular weight of 571.65 g/mol, XLogP of 6.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[[2-[(2R,5R)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]carbamate is sourced from PubChem (CID 164751642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).