2-[(1S)-1-[[2-(2-aminopropan-2-yloxycarbonylamino)acetyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole

C19H27N5O5S2 — CID 167244433

IUPAC2-[(1S)-1-[[2-(2-aminopropan-2-yloxycarbonylamino)acetyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole
SMILESCCc1csc([C@H](Cc2ccc(NS(=O)O)cc2)NC(=O)CNC(=O)OC(C)(C)N)n1
InChIInChI=1S/C19H27N5O5S2/c1-4-13-11-30-17(22-13)15(9-12-5-7-14(8-6-12)24-31(27)28)23-16(25)10-21-18(26)29-19(2,3)20/h5-8,11,15,24H,4,9-10,20H2,1-3H3,(H,21,26)(H,23,25)(H,27,28)/t15-/m0/s1
InChIKeyHPQRGIMRGFTNRX-HNNXBMFYSA-N
MW469.59 g/mol
LogP2.08
Rot. Bonds10

About 2-[(1S)-1-[[2-(2-aminopropan-2-yloxycarbonylamino)acetyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole

2-[(1S)-1-[[2-(2-aminopropan-2-yloxycarbonylamino)acetyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole (PubChem CID 167244433) has the molecular formula C19H27N5O5S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-[(1S)-1-[[2-(2-aminopropan-2-yloxycarbonylamino)acetyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole.

Molecular Properties

Compound Name2-[(1S)-1-[[2-(2-aminopropan-2-yloxycarbonylamino)acetyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole
PubChem CID167244433
Molecular FormulaC19H27N5O5S2
Molecular Weight469.59 g/mol
Exact Mass469.15
IUPAC Name2-[(1S)-1-[[2-(2-aminopropan-2-yloxycarbonylamino)acetyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole
SMILESCCc1csc([C@H](Cc2ccc(NS(=O)O)cc2)NC(=O)CNC(=O)OC(C)(C)N)n1
InChIInChI=1S/C19H27N5O5S2/c1-4-13-11-30-17(22-13)15(9-12-5-7-14(8-6-12)24-31(27)28)23-16(25)10-21-18(26)29-19(2,3)20/h5-8,11,15,24H,4,9-10,20H2,1-3H3,(H,21,26)(H,23,25)(H,27,28)/t15-/m0/s1
InChIKeyHPQRGIMRGFTNRX-HNNXBMFYSA-N
XLogP2.08
TPSA155.67 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 52.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(1S)-1-[[2-(2-aminopropan-2-yloxycarbonylamino)acetyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[2-(2-aminopropan-2-yloxycarbonylamino)acetyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole?
The IUPAC name of 2-[(1S)-1-[[2-(2-aminopropan-2-yloxycarbonylamino)acetyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole (CID 167244433) is 2-[(1S)-1-[[2-(2-aminopropan-2-yloxycarbonylamino)acetyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole.
What is the SMILES notation for 2-[(1S)-1-[[2-(2-aminopropan-2-yloxycarbonylamino)acetyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole?
The canonical SMILES for 2-[(1S)-1-[[2-(2-aminopropan-2-yloxycarbonylamino)acetyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole is CCc1csc([C@H](Cc2ccc(NS(=O)O)cc2)NC(=O)CNC(=O)OC(C)(C)N)n1.
What is the InChIKey of 2-[(1S)-1-[[2-(2-aminopropan-2-yloxycarbonylamino)acetyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole?
The InChIKey is HPQRGIMRGFTNRX-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H27N5O5S2/c1-4-13-11-30-17(22-13)15(9-12-5-7-14(8-6-12)24-31(27)28)23-16(25)10-21-18(26)29-19(2,3)20/h5-8,11,15,24H,4,9-10,20H2,1-3H3,(H,21,26)(H,23,25)(H,27,28)/t15-/m0/s1.
What are the key properties of 2-[(1S)-1-[[2-(2-aminopropan-2-yloxycarbonylamino)acetyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole?
2-[(1S)-1-[[2-(2-aminopropan-2-yloxycarbonylamino)acetyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole has a molecular weight of 469.59 g/mol, XLogP of 2.08, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[[2-(2-aminopropan-2-yloxycarbonylamino)acetyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole is sourced from PubChem (CID 167244433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).