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

C29H30N5O3S2+ — CID 147208224

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

phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[1-[(4-methyl-1,3-thiazol-3-ium-2-yl)sulfanyl]cyclopropyl]pyrimidin-2-yl]phenyl]carbamate (PubChem CID 147208224) has the molecular formula C29H30N5O3S2+ and a molecular weight of 560.73 g/mol. Its IUPAC name is phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[1-[(4-methyl-1,3-thiazol-3-ium-2-yl)sulfanyl]cyclopropyl]pyrimidin-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[1-[(4-methyl-1,3-thiazol-3-ium-2-yl)sulfanyl]cyclopropyl]pyrimidin-2-yl]phenyl]carbamate
• PubChem CID: 147208224
• Molecular Formula: C29H30N5O3S2+
• Molecular Weight: 560.73 g/mol
• Exact Mass: 560.18
• IUPAC Name: phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[1-[(4-methyl-1,3-thiazol-3-ium-2-yl)sulfanyl]cyclopropyl]pyrimidin-2-yl]phenyl]carbamate
• SMILES: Cc1csc(SC2(c3cc(N4CCOC[C@@H]4C)nc(-c4ccc(NC(=O)Oc5ccccc5)cc4)n3)CC2)[nH+]1
• InChI: InChI=1S/C29H29N5O3S2/c1-19-18-38-28(30-19)39-29(12-13-29)24-16-25(34-14-15-36-17-20(34)2)33-26(32-24)21-8-10-22(11-9-21)31-27(35)37-23-6-4-3-5-7-23/h3-11,16,18,20H,12-15,17H2,1-2H3,(H,31,35)/p+1/t20-/m0/s1
• InChIKey: CEROWWRQCSIUEV-FQEVSTJZSA-O
• XLogP: 5.95
• TPSA: 90.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.73
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[1-[(4-methyl-1,3-thiazol-3-ium-2-yl)sulfanyl]cyclopropyl]pyrimidin-2-yl]phenyl]carbamate (CID 147208224) is phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[1-[(4-methyl-1,3-thiazol-3-ium-2-yl)sulfanyl]cyclopropyl]pyrimidin-2-yl]phenyl]carbamate.

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

The canonical SMILES for phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[1-[(4-methyl-1,3-thiazol-3-ium-2-yl)sulfanyl]cyclopropyl]pyrimidin-2-yl]phenyl]carbamate is Cc1csc(SC2(c3cc(N4CCOC[C@@H]4C)nc(-c4ccc(NC(=O)Oc5ccccc5)cc4)n3)CC2)[nH+]1.

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

The InChIKey is CEROWWRQCSIUEV-FQEVSTJZSA-O. The full InChI is InChI=1S/C29H29N5O3S2/c1-19-18-38-28(30-19)39-29(12-13-29)24-16-25(34-14-15-36-17-20(34)2)33-26(32-24)21-8-10-22(11-9-21)31-27(35)37-23-6-4-3-5-7-23/h3-11,16,18,20H,12-15,17H2,1-2H3,(H,31,35)/p+1/t20-/m0/s1.

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

phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[1-[(4-methyl-1,3-thiazol-3-ium-2-yl)sulfanyl]cyclopropyl]pyrimidin-2-yl]phenyl]carbamate has a molecular weight of 560.73 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[1-[(4-methyl-1,3-thiazol-3-ium-2-yl)sulfanyl]cyclopropyl]pyrimidin-2-yl]phenyl]carbamate is sourced from PubChem (CID 147208224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).