benzyl N-[(1S)-1-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate

C20H25N5O4S3 — CID 25217285

IUPACbenzyl N-[(1S)-1-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate
SMILESCc1nc(-c2nc([C@H](CCCCNS(N)(=O)=O)NC(=O)OCc3ccccc3)cs2)cs1
InChIInChI=1S/C20H25N5O4S3/c1-14-23-18(13-30-14)19-24-17(12-31-19)16(9-5-6-10-22-32(21,27)28)25-20(26)29-11-15-7-3-2-4-8-15/h2-4,7-8,12-13,16,22H,5-6,9-11H2,1H3,(H,25,26)(H2,21,27,28)/t16-/m0/s1
InChIKeyKQIJUGMCFRAVTN-INIZCTEOSA-N
MW495.65 g/mol
LogP3.51
Rot. Bonds11

About benzyl N-[(1S)-1-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate

benzyl N-[(1S)-1-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate (PubChem CID 25217285) has the molecular formula C20H25N5O4S3 and a molecular weight of 495.65 g/mol. Its IUPAC name is benzyl N-[(1S)-1-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate
PubChem CID25217285
Molecular FormulaC20H25N5O4S3
Molecular Weight495.65 g/mol
Exact Mass495.11
IUPAC Namebenzyl N-[(1S)-1-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate
SMILESCc1nc(-c2nc([C@H](CCCCNS(N)(=O)=O)NC(=O)OCc3ccccc3)cs2)cs1
InChIInChI=1S/C20H25N5O4S3/c1-14-23-18(13-30-14)19-24-17(12-31-19)16(9-5-6-10-22-32(21,27)28)25-20(26)29-11-15-7-3-2-4-8-15/h2-4,7-8,12-13,16,22H,5-6,9-11H2,1H3,(H,25,26)(H2,21,27,28)/t16-/m0/s1
InChIKeyKQIJUGMCFRAVTN-INIZCTEOSA-N
XLogP3.51
TPSA136.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl N-[(1S)-1-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

benzyl N-[1-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate
CID 74432826
benzyl N-[(1S)-1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-5-(sulfamoylamino)pentyl]carbamate
CID 25217286
benzyl N-[1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate
CID 74432825
benzyl N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(sulfamoylamino)pentyl]carbamate
CID 59028888
(3S)-3-(2-methyl-1,3-thiazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104863011
benzyl N-[(1S)-1-(1-methyl-5-phenyl-1,2,4-triazol-3-yl)-5-(sulfamoylamino)pentyl]carbamate
CID 25217398
benzyl N-[(1S)-1-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]-5-(methylamino)pentyl]carbamate
CID 143593013
ethyl 2-[[(2S)-2-(phenylmethoxycarbonylamino)-6-(sulfamoylamino)hexanoyl]amino]-1,3-thiazole-4-carboxylate
CID 44572405
benzyl N-[(1S)-1-benzo[e][1,3]benzoxazol-2-yl-5-(sulfamoylamino)pentyl]carbamate
CID 143593021
benzyl N-[(2S)-1-[[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
CID 59028862
benzyl N-[(1S)-1-[3-(3-phenylphenyl)-1,2,4-oxadiazol-5-yl]-5-(sulfamoylamino)pentyl]carbamate
CID 71148025
benzyl N-[(2S)-1-[[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
CID 59029044

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate (CID 25217285) is benzyl N-[(1S)-1-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate is Cc1nc(-c2nc([C@H](CCCCNS(N)(=O)=O)NC(=O)OCc3ccccc3)cs2)cs1.
What is the InChIKey of benzyl N-[(1S)-1-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate?
The InChIKey is KQIJUGMCFRAVTN-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25N5O4S3/c1-14-23-18(13-30-14)19-24-17(12-31-19)16(9-5-6-10-22-32(21,27)28)25-20(26)29-11-15-7-3-2-4-8-15/h2-4,7-8,12-13,16,22H,5-6,9-11H2,1H3,(H,25,26)(H2,21,27,28)/t16-/m0/s1.
What are the key properties of benzyl N-[(1S)-1-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate?
benzyl N-[(1S)-1-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate has a molecular weight of 495.65 g/mol, XLogP of 3.51, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate is sourced from PubChem (CID 25217285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).