(S)-ethyl 1-oxo-1-(4-phenylthiazol-2-ylamino)-6-(sulfamoylamino)hexan-2-ylcarbamate

C18H25N5O5S2 — CID 44572289

IUPACethyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate
SMILESCCOC(=O)N[C@@H](CCCCNS(=O)(=O)N)C(=O)NC1=NC(=CS1)C2=CC=CC=C2
InChIInChI=1S/C18H25N5O5S2/c1-2-28-18(25)22-14(10-6-7-11-20-30(19,26)27)16(24)23-17-21-15(12-29-17)13-8-4-3-5-9-13/h3-5,8-9,12,14,20H,2,6-7,10-11H2,1H3,(H,22,25)(H2,19,26,27)(H,21,23,24)/t14-/m0/s1
InChIKeyCRZWRKQPQRSBOI-AWEZNQCLSA-N
MW455.60 g/mol
LogP1.80
Rot. Bonds12

About (S)-ethyl 1-oxo-1-(4-phenylthiazol-2-ylamino)-6-(sulfamoylamino)hexan-2-ylcarbamate

(S)-ethyl 1-oxo-1-(4-phenylthiazol-2-ylamino)-6-(sulfamoylamino)hexan-2-ylcarbamate (PubChem CID 44572289) has the molecular formula C18H25N5O5S2 and a molecular weight of 455.60 g/mol. Its IUPAC name is ethyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate.

Molecular Properties

Compound Name(S)-ethyl 1-oxo-1-(4-phenylthiazol-2-ylamino)-6-(sulfamoylamino)hexan-2-ylcarbamate
PubChem CID44572289
Molecular FormulaC18H25N5O5S2
Molecular Weight455.60 g/mol
Exact Mass455.13
IUPAC Nameethyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate
SMILESCCOC(=O)N[C@@H](CCCCNS(=O)(=O)N)C(=O)NC1=NC(=CS1)C2=CC=CC=C2
InChIInChI=1S/C18H25N5O5S2/c1-2-28-18(25)22-14(10-6-7-11-20-30(19,26)27)16(24)23-17-21-15(12-29-17)13-8-4-3-5-9-13/h3-5,8-9,12,14,20H,2,6-7,10-11H2,1H3,(H,22,25)(H2,19,26,27)(H,21,23,24)/t14-/m0/s1
InChIKeyCRZWRKQPQRSBOI-AWEZNQCLSA-N
XLogP1.80
TPSA189.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms30
Complexity652

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(1-methylpiperidin-2-yl)formamido]-8-oxo-N-(4-phenyl-1,3-thiazol-2-yl)nonanamide
CID 16036765
[2-Oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-acetamidoacetate
CID 2412869
4-methyl-N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-1-yl]ethyl]piperazine-1-carboxamide
CID 137642813
N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-1-yl]ethyl]morpholine-4-carboxamide
CID 137643823
ethyl N-[3-[2-[[7-(hydroxyamino)-7-oxoheptanoyl]amino]-1,3-thiazol-4-yl]phenyl]carbamate
CID 155530597
N-Benzyl-N'-(4-phenyl-thiazol-2-yl)-oxalamide
CID 1830730
3-acetamido-N-(4-methyl-1,3-thiazol-2-yl)-3-phenylpropanamide
CID 16196354
(S)-benzyl 1-oxo-1-(4-phenylthiazol-2-ylamino)-6-(sulfamoylamino)hexan-2-ylcarbamate
CID 25211681
(S)-benzyl 1-(4-(4-chlorophenyl)thiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-ylcarbamate
CID 25216678
N-methyl-2-oxo-N'-(4-phenyl-1,3-thiazol-2-yl)nonanediamide
CID 44341156
N'-[4-[4-[2-(dimethylamino)ethyl]phenyl]-1,3-thiazol-2-yl]-N-methyl-2-oxononanediamide
CID 44341245
(S)-benzyl 1-(4-tert-butylthiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-ylcarbamate
CID 44572350

Frequently Asked Questions

What is the IUPAC name of (S)-ethyl 1-oxo-1-(4-phenylthiazol-2-ylamino)-6-(sulfamoylamino)hexan-2-ylcarbamate?
The IUPAC name of (S)-ethyl 1-oxo-1-(4-phenylthiazol-2-ylamino)-6-(sulfamoylamino)hexan-2-ylcarbamate (CID 44572289) is ethyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate.
What is the SMILES notation for (S)-ethyl 1-oxo-1-(4-phenylthiazol-2-ylamino)-6-(sulfamoylamino)hexan-2-ylcarbamate?
The canonical SMILES for (S)-ethyl 1-oxo-1-(4-phenylthiazol-2-ylamino)-6-(sulfamoylamino)hexan-2-ylcarbamate is CCOC(=O)N[C@@H](CCCCNS(=O)(=O)N)C(=O)NC1=NC(=CS1)C2=CC=CC=C2.
What is the InChIKey of (S)-ethyl 1-oxo-1-(4-phenylthiazol-2-ylamino)-6-(sulfamoylamino)hexan-2-ylcarbamate?
The InChIKey is CRZWRKQPQRSBOI-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25N5O5S2/c1-2-28-18(25)22-14(10-6-7-11-20-30(19,26)27)16(24)23-17-21-15(12-29-17)13-8-4-3-5-9-13/h3-5,8-9,12,14,20H,2,6-7,10-11H2,1H3,(H,22,25)(H2,19,26,27)(H,21,23,24)/t14-/m0/s1.
What are the key properties of (S)-ethyl 1-oxo-1-(4-phenylthiazol-2-ylamino)-6-(sulfamoylamino)hexan-2-ylcarbamate?
(S)-ethyl 1-oxo-1-(4-phenylthiazol-2-ylamino)-6-(sulfamoylamino)hexan-2-ylcarbamate has a molecular weight of 455.60 g/mol, XLogP of 1.80, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-ethyl 1-oxo-1-(4-phenylthiazol-2-ylamino)-6-(sulfamoylamino)hexan-2-ylcarbamate is sourced from PubChem (CID 44572289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).