(2S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C19H19F2N5O2S3 — CID 41119231

About (2S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

(2S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 41119231) has the molecular formula C19H19F2N5O2S3 and a molecular weight of 483.59 g/mol. Its IUPAC name is (2S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• PubChem CID: 41119231
• Molecular Formula: C19H19F2N5O2S3
• Molecular Weight: 483.59 g/mol
• Exact Mass: 483.07
• IUPAC Name: (2S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• SMILES: C[C@H](Sc1nnc(NC[C@@H]2CCCO2)s1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1
• InChI: InChI=1S/C19H19F2N5O2S3/c1-10(30-19-26-25-17(31-19)22-8-12-3-2-6-28-12)16(27)24-18-23-15(9-29-18)11-4-5-13(20)14(21)7-11/h4-5,7,9-10,12H,2-3,6,8H2,1H3,(H,22,25)(H,23,24,27)/t10-,12-/m0/s1
• InChIKey: PFOSGRYXABJFJJ-JQWIXIFHSA-N
• XLogP: 4.65
• TPSA: 89.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.59
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The IUPAC name of (2S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 41119231) is (2S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

What is the SMILES notation for (2S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The canonical SMILES for (2S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is C[C@H](Sc1nnc(NC[C@@H]2CCCO2)s1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1.

What is the InChIKey of (2S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The InChIKey is PFOSGRYXABJFJJ-JQWIXIFHSA-N. The full InChI is InChI=1S/C19H19F2N5O2S3/c1-10(30-19-26-25-17(31-19)22-8-12-3-2-6-28-12)16(27)24-18-23-15(9-29-18)11-4-5-13(20)14(21)7-11/h4-5,7,9-10,12H,2-3,6,8H2,1H3,(H,22,25)(H,23,24,27)/t10-,12-/m0/s1.

What are the key properties of (2S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

(2S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 483.59 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 41119231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).