N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(carbamoylamino)-3-(2-methylphenyl)propanamide

C20H22N4O2S — CID 86925589

IUPACN-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(carbamoylamino)-3-(2-methylphenyl)propanamide
SMILESCc1ccccc1C(CC(=O)NCCc1nc2ccccc2s1)NC(N)=O
InChIInChI=1S/C20H22N4O2S/c1-13-6-2-3-7-14(13)16(24-20(21)26)12-18(25)22-11-10-19-23-15-8-4-5-9-17(15)27-19/h2-9,16H,10-12H2,1H3,(H,22,25)(H3,21,24,26)
InChIKeyCQOJGFMDTMDSJU-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.06
Rot. Bonds7

About N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(carbamoylamino)-3-(2-methylphenyl)propanamide

N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(carbamoylamino)-3-(2-methylphenyl)propanamide (PubChem CID 86925589) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(carbamoylamino)-3-(2-methylphenyl)propanamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(carbamoylamino)-3-(2-methylphenyl)propanamide
PubChem CID86925589
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(carbamoylamino)-3-(2-methylphenyl)propanamide
SMILESCc1ccccc1C(CC(=O)NCCc1nc2ccccc2s1)NC(N)=O
InChIInChI=1S/C20H22N4O2S/c1-13-6-2-3-7-14(13)16(24-20(21)26)12-18(25)22-11-10-19-23-15-8-4-5-9-17(15)27-19/h2-9,16H,10-12H2,1H3,(H,22,25)(H3,21,24,26)
InChIKeyCQOJGFMDTMDSJU-UHFFFAOYSA-N
XLogP3.06
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-aminobutyl)-3-(carbamoylamino)-3-(2-methylphenyl)propanamide;hydrochloride
CID 119495043
3-acetamido-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-chlorophenyl)propanamide
CID 42885719
N-(2-amino-2-methylpropyl)-3-(carbamoylamino)-3-(2-methylphenyl)propanamide
CID 119625989
4-[[3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]butanoic acid
CID 119352945
2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]butanediamide
CID 119956149
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[methyl-[(2-methylphenyl)methyl]amino]acetamide
CID 18087619
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(methylamino)acetamide
CID 114996265
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide
CID 119272632
N-[3-(1,3-benzothiazol-2-yl)propyl]-3-phenylbutanamide
CID 46432534
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide;hydrochloride
CID 119272631
2-[[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-propan-2-ylamino]acetamide
CID 78818801
1,3-benzothiazol-2-ylmethyl 3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 42899546

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(carbamoylamino)-3-(2-methylphenyl)propanamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(carbamoylamino)-3-(2-methylphenyl)propanamide (CID 86925589) is N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(carbamoylamino)-3-(2-methylphenyl)propanamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(carbamoylamino)-3-(2-methylphenyl)propanamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(carbamoylamino)-3-(2-methylphenyl)propanamide is Cc1ccccc1C(CC(=O)NCCc1nc2ccccc2s1)NC(N)=O.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(carbamoylamino)-3-(2-methylphenyl)propanamide?
The InChIKey is CQOJGFMDTMDSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-13-6-2-3-7-14(13)16(24-20(21)26)12-18(25)22-11-10-19-23-15-8-4-5-9-17(15)27-19/h2-9,16H,10-12H2,1H3,(H,22,25)(H3,21,24,26).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(carbamoylamino)-3-(2-methylphenyl)propanamide?
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(carbamoylamino)-3-(2-methylphenyl)propanamide has a molecular weight of 382.49 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(carbamoylamino)-3-(2-methylphenyl)propanamide is sourced from PubChem (CID 86925589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).