N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide

C21H24N4O2S — CID 112794952

IUPACN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide
SMILESCCC(C)C(NC(N)=O)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H24N4O2S/c1-3-13(2)19(25-21(22)27)20(26)23-15-10-8-14(9-11-15)12-18-24-16-6-4-5-7-17(16)28-18/h4-11,13,19H,3,12H2,1-2H3,(H,23,26)(H3,22,25,27)
InChIKeyDDDDZLFJHPAEBY-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.91
Rot. Bonds7

About N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide

N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide (PubChem CID 112794952) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide
PubChem CID112794952
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC NameN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide
SMILESCCC(C)C(NC(N)=O)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H24N4O2S/c1-3-13(2)19(25-21(22)27)20(26)23-15-10-8-14(9-11-15)12-18-24-16-6-4-5-7-17(16)28-18/h4-11,13,19H,3,12H2,1-2H3,(H,23,26)(H3,22,25,27)
InChIKeyDDDDZLFJHPAEBY-UHFFFAOYSA-N
XLogP3.91
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide
CID 7063625
[(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] benzoate
CID 7874389
2-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-3-methylpentanamide
CID 64792800
4-amino-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-methoxybutanamide
CID 120587004
2-(carbamoylamino)-3-methyl-N-(4-phenylphenyl)pentanamide
CID 4785458
(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7866881
[(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] furan-2-carboxylate
CID 7814627
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-5-(carbamoylamino)pentanamide
CID 36556620
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-propan-2-yloxybenzamide
CID 54858442
2-(carbamoylamino)-N-[4-(2-hydroxyethyl)phenyl]-3-methylpentanamide
CID 61221427
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-cyanophenoxy)propanamide
CID 16547430
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 4803701

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide (CID 112794952) is N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide is CCC(C)C(NC(N)=O)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide?
The InChIKey is DDDDZLFJHPAEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-3-13(2)19(25-21(22)27)20(26)23-15-10-8-14(9-11-15)12-18-24-16-6-4-5-7-17(16)28-18/h4-11,13,19H,3,12H2,1-2H3,(H,23,26)(H3,22,25,27).
What are the key properties of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide?
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide has a molecular weight of 396.52 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide is sourced from PubChem (CID 112794952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).