N-[(1S)-2-amino-1-cyclopentyl-2-oxoethyl]-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide

C20H25ClN4O3S — CID 142442809

IUPACN-[(1S)-2-amino-1-cyclopentyl-2-oxoethyl]-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide
SMILESCCC(=O)NC(Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](C(N)=O)C1CCCC1
InChIInChI=1S/C20H25ClN4O3S/c1-2-16(26)23-14(10-17-24-13-8-7-12(21)9-15(13)29-17)20(28)25-18(19(22)27)11-5-3-4-6-11/h7-9,11,14,18H,2-6,10H2,1H3,(H2,22,27)(H,23,26)(H,25,28)/t14?,18-/m0/s1
InChIKeyXUMRLQAPDKPZPT-IBYPIGCZSA-N
MW436.97 g/mol
LogP2.55
Rot. Bonds8

About N-[(1S)-2-amino-1-cyclopentyl-2-oxoethyl]-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide

N-[(1S)-2-amino-1-cyclopentyl-2-oxoethyl]-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide (PubChem CID 142442809) has the molecular formula C20H25ClN4O3S and a molecular weight of 436.97 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-cyclopentyl-2-oxoethyl]-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide.

Molecular Properties

Compound NameN-[(1S)-2-amino-1-cyclopentyl-2-oxoethyl]-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide
PubChem CID142442809
Molecular FormulaC20H25ClN4O3S
Molecular Weight436.97 g/mol
Exact Mass436.13
IUPAC NameN-[(1S)-2-amino-1-cyclopentyl-2-oxoethyl]-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide
SMILESCCC(=O)NC(Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](C(N)=O)C1CCCC1
InChIInChI=1S/C20H25ClN4O3S/c1-2-16(26)23-14(10-17-24-13-8-7-12(21)9-15(13)29-17)20(28)25-18(19(22)27)11-5-3-4-6-11/h7-9,11,14,18H,2-6,10H2,1H3,(H2,22,27)(H,23,26)(H,25,28)/t14?,18-/m0/s1
InChIKeyXUMRLQAPDKPZPT-IBYPIGCZSA-N
XLogP2.55
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.97
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(2-aminoethyl)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide
CID 153472956
N-[1-[(1-amino-2-cyclohexylethyl)amino]-3-(6-chloro-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 174991254
(2S)-N-[(2S,3S)-1-amino-3-methylpentan-2-yl]-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide
CID 148995529
N-[2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-methyl-3-thiomorpholin-4-ylpropanamide
CID 167017484
(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclopentylacetyl]amino]-N-[(4S)-1,2,3,4-tetrahydroisoquinolin-4-yl]hexanamide
CID 142442437
(E)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-4-piperidin-1-ylbut-2-enamide
CID 148687759
(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-N-[1-(oxan-4-yl)-2-(prop-2-enoylamino)ethyl]-2-(propanoylamino)propanamide
CID 142455047
N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]prop-2-enamide
CID 142455039
N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)ethyl]-2-[(dimethylamino)methyl]prop-2-enamide
CID 152901654
N-[(2S)-1-[[(1S)-2-amino-1-cyclohexylethyl]amino]-1-oxo-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-yl]-2-methylpropanamide
CID 171991119
N-[1-cyclohexyl-2-(prop-2-enoylamino)ethyl]-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 135350738
(5S)-5-cyclohexyl-2-[(3,3-difluoroazetidin-1-yl)methyl]-5-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]pent-2-enamide
CID 140925318

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-amino-1-cyclopentyl-2-oxoethyl]-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide?
The IUPAC name of N-[(1S)-2-amino-1-cyclopentyl-2-oxoethyl]-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide (CID 142442809) is N-[(1S)-2-amino-1-cyclopentyl-2-oxoethyl]-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide.
What is the SMILES notation for N-[(1S)-2-amino-1-cyclopentyl-2-oxoethyl]-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide?
The canonical SMILES for N-[(1S)-2-amino-1-cyclopentyl-2-oxoethyl]-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide is CCC(=O)NC(Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](C(N)=O)C1CCCC1.
What is the InChIKey of N-[(1S)-2-amino-1-cyclopentyl-2-oxoethyl]-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide?
The InChIKey is XUMRLQAPDKPZPT-IBYPIGCZSA-N. The full InChI is InChI=1S/C20H25ClN4O3S/c1-2-16(26)23-14(10-17-24-13-8-7-12(21)9-15(13)29-17)20(28)25-18(19(22)27)11-5-3-4-6-11/h7-9,11,14,18H,2-6,10H2,1H3,(H2,22,27)(H,23,26)(H,25,28)/t14?,18-/m0/s1.
What are the key properties of N-[(1S)-2-amino-1-cyclopentyl-2-oxoethyl]-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide?
N-[(1S)-2-amino-1-cyclopentyl-2-oxoethyl]-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide has a molecular weight of 436.97 g/mol, XLogP of 2.55, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-amino-1-cyclopentyl-2-oxoethyl]-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide is sourced from PubChem (CID 142442809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).