tert-butyl N-[4-[[(R)-amino-[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methyl]amino]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate

C25H28ClF2N5O4S2 — CID 134604787

About tert-butyl N-[4-[[(R)-amino-[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methyl]amino]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate

tert-butyl N-[4-[[(R)-amino-[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methyl]amino]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate (PubChem CID 134604787) has the molecular formula C25H28ClF2N5O4S2 and a molecular weight of 600.11 g/mol. Its IUPAC name is tert-butyl N-[4-[[(R)-amino-[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methyl]amino]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[(R)-amino-[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methyl]amino]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
• PubChem CID: 134604787
• Molecular Formula: C25H28ClF2N5O4S2
• Molecular Weight: 600.11 g/mol
• Exact Mass: 599.12
• IUPAC Name: tert-butyl N-[4-[[(R)-amino-[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methyl]amino]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
• SMILES: CC(C)(C)OC(=O)N(c1cscn1)S(=O)(=O)c1cc(Cl)c(N[C@@H](N)c2cc(CN3CCC3)ccc2F)cc1F
• InChI: InChI=1S/C25H28ClF2N5O4S2/c1-25(2,3)37-24(34)33(22-13-38-14-30-22)39(35,36)21-10-17(26)20(11-19(21)28)31-23(29)16-9-15(5-6-18(16)27)12-32-7-4-8-32/h5-6,9-11,13-14,23,31H,4,7-8,12,29H2,1-3H3/t23-/m1/s1
• InChIKey: RUOJPHCPFMQYPE-HSZRJFAPSA-N
• XLogP: 5.48
• TPSA: 117.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.11
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(R)-amino-[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methyl]amino]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?

The IUPAC name of tert-butyl N-[4-[[(R)-amino-[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methyl]amino]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate (CID 134604787) is tert-butyl N-[4-[[(R)-amino-[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methyl]amino]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate.

What is the SMILES notation for tert-butyl N-[4-[[(R)-amino-[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methyl]amino]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?

The canonical SMILES for tert-butyl N-[4-[[(R)-amino-[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methyl]amino]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate is CC(C)(C)OC(=O)N(c1cscn1)S(=O)(=O)c1cc(Cl)c(N[C@@H](N)c2cc(CN3CCC3)ccc2F)cc1F.

What is the InChIKey of tert-butyl N-[4-[[(R)-amino-[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methyl]amino]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?

The InChIKey is RUOJPHCPFMQYPE-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H28ClF2N5O4S2/c1-25(2,3)37-24(34)33(22-13-38-14-30-22)39(35,36)21-10-17(26)20(11-19(21)28)31-23(29)16-9-15(5-6-18(16)27)12-32-7-4-8-32/h5-6,9-11,13-14,23,31H,4,7-8,12,29H2,1-3H3/t23-/m1/s1.

What are the key properties of tert-butyl N-[4-[[(R)-amino-[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methyl]amino]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?

tert-butyl N-[4-[[(R)-amino-[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methyl]amino]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate has a molecular weight of 600.11 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[(R)-amino-[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methyl]amino]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate is sourced from PubChem (CID 134604787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).