N-[(1S)-2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]butanamide

C21H24N4O2S — CID 11856616

IUPACN-[(1S)-2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]butanamide
SMILESCCCC(=O)N[C@H](C(=O)NCCNc1nsc2ccccc12)c1ccccc1
InChIInChI=1S/C21H24N4O2S/c1-2-8-18(26)24-19(15-9-4-3-5-10-15)21(27)23-14-13-22-20-16-11-6-7-12-17(16)28-25-20/h3-7,9-12,19H,2,8,13-14H2,1H3,(H,22,25)(H,23,27)(H,24,26)/t19-/m0/s1
InChIKeyRKICUHCRQOCWFZ-IBGZPJMESA-N
MW396.52 g/mol
LogP3.48
Rot. Bonds9

About N-[(1S)-2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]butanamide

N-[(1S)-2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]butanamide (PubChem CID 11856616) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is N-[(1S)-2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]butanamide.

Molecular Properties

Compound NameN-[(1S)-2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]butanamide
PubChem CID11856616
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC NameN-[(1S)-2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]butanamide
SMILESCCCC(=O)N[C@H](C(=O)NCCNc1nsc2ccccc12)c1ccccc1
InChIInChI=1S/C21H24N4O2S/c1-2-8-18(26)24-19(15-9-4-3-5-10-15)21(27)23-14-13-22-20-16-11-6-7-12-17(16)28-25-20/h3-7,9-12,19H,2,8,13-14H2,1H3,(H,22,25)(H,23,27)(H,24,26)/t19-/m0/s1
InChIKeyRKICUHCRQOCWFZ-IBGZPJMESA-N
XLogP3.48
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]carbamate
CID 57453277
(Z)-N-[2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]-2-methylidenehex-3-enamide;(E)-1-chloroprop-1-ene
CID 143285641
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-phenylpropanamide
CID 143285435
1-N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-N-propan-2-ylbenzene-1,4-dicarboxamide
CID 58726928
2-(carbamoylamino)-2-phenyl-N-propylacetamide
CID 60723613
N-[3-(1,2-benzothiazol-3-ylamino)propylamino]-N-carboxy-1-phenylethanamine oxide
CID 87461413
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-methylpyridine-2-carboxamide
CID 11856359
11-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]undecanoic acid
CID 11261204
6-[[(2S)-2-(dodecanoylamino)-2-phenylacetyl]amino]hexanoic acid
CID 69170499
12-[[(2R)-2-(nonanoylamino)-2-phenylacetyl]amino]dodecanoic acid
CID 69170495
3-methyl-N-[2-[2-(methylamino)ethylamino]-2-oxo-1-phenylethyl]butanamide;hydrochloride
CID 119500815
N-[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]butanamide
CID 110287066

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]butanamide?
The IUPAC name of N-[(1S)-2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]butanamide (CID 11856616) is N-[(1S)-2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]butanamide.
What is the SMILES notation for N-[(1S)-2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]butanamide?
The canonical SMILES for N-[(1S)-2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]butanamide is CCCC(=O)N[C@H](C(=O)NCCNc1nsc2ccccc12)c1ccccc1.
What is the InChIKey of N-[(1S)-2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]butanamide?
The InChIKey is RKICUHCRQOCWFZ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-2-8-18(26)24-19(15-9-4-3-5-10-15)21(27)23-14-13-22-20-16-11-6-7-12-17(16)28-25-20/h3-7,9-12,19H,2,8,13-14H2,1H3,(H,22,25)(H,23,27)(H,24,26)/t19-/m0/s1.
What are the key properties of N-[(1S)-2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]butanamide?
N-[(1S)-2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]butanamide has a molecular weight of 396.52 g/mol, XLogP of 3.48, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]butanamide is sourced from PubChem (CID 11856616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).