phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]propan-2-yl]pyrimidin-2-yl]phenyl]carbamate

C29H31N5O5S2 — CID 59380021

About phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]propan-2-yl]pyrimidin-2-yl]phenyl]carbamate

phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]propan-2-yl]pyrimidin-2-yl]phenyl]carbamate (PubChem CID 59380021) has the molecular formula C29H31N5O5S2 and a molecular weight of 593.73 g/mol. Its IUPAC name is phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]propan-2-yl]pyrimidin-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]propan-2-yl]pyrimidin-2-yl]phenyl]carbamate
• PubChem CID: 59380021
• Molecular Formula: C29H31N5O5S2
• Molecular Weight: 593.73 g/mol
• Exact Mass: 593.18
• IUPAC Name: phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]propan-2-yl]pyrimidin-2-yl]phenyl]carbamate
• SMILES: Cc1csc(S(=O)(=O)C(C)(C)c2cc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)Oc4ccccc4)cc3)n2)n1
• InChI: InChI=1S/C29H31N5O5S2/c1-19-18-40-28(30-19)41(36,37)29(3,4)24-16-25(34-14-15-38-17-20(34)2)33-26(32-24)21-10-12-22(13-11-21)31-27(35)39-23-8-6-5-7-9-23/h5-13,16,18,20H,14-15,17H2,1-4H3,(H,31,35)/t20-/m0/s1
• InChIKey: ZSEURNRDEQZRJP-FQEVSTJZSA-N
• XLogP: 5.45
• TPSA: 123.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.73
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]propan-2-yl]pyrimidin-2-yl]phenyl]carbamate?

The IUPAC name of phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]propan-2-yl]pyrimidin-2-yl]phenyl]carbamate (CID 59380021) is phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]propan-2-yl]pyrimidin-2-yl]phenyl]carbamate.

What is the SMILES notation for phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]propan-2-yl]pyrimidin-2-yl]phenyl]carbamate?

The canonical SMILES for phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]propan-2-yl]pyrimidin-2-yl]phenyl]carbamate is Cc1csc(S(=O)(=O)C(C)(C)c2cc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)Oc4ccccc4)cc3)n2)n1.

What is the InChIKey of phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]propan-2-yl]pyrimidin-2-yl]phenyl]carbamate?

The InChIKey is ZSEURNRDEQZRJP-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H31N5O5S2/c1-19-18-40-28(30-19)41(36,37)29(3,4)24-16-25(34-14-15-38-17-20(34)2)33-26(32-24)21-10-12-22(13-11-21)31-27(35)39-23-8-6-5-7-9-23/h5-13,16,18,20H,14-15,17H2,1-4H3,(H,31,35)/t20-/m0/s1.

What are the key properties of phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]propan-2-yl]pyrimidin-2-yl]phenyl]carbamate?

phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]propan-2-yl]pyrimidin-2-yl]phenyl]carbamate has a molecular weight of 593.73 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]propan-2-yl]pyrimidin-2-yl]phenyl]carbamate is sourced from PubChem (CID 59380021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).