N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-5-(carbamoylamino)pentanamide

C20H22N4O2S — CID 36556620

IUPACN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-5-(carbamoylamino)pentanamide
SMILESNC(=O)NCCCCC(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H22N4O2S/c21-20(26)22-12-4-3-7-18(25)23-15-10-8-14(9-11-15)13-19-24-16-5-1-2-6-17(16)27-19/h1-2,5-6,8-11H,3-4,7,12-13H2,(H,23,25)(H3,21,22,26)
InChIKeyHSNHKSZBIXDKCY-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.66
Rot. Bonds8

About N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-5-(carbamoylamino)pentanamide

N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-5-(carbamoylamino)pentanamide (PubChem CID 36556620) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-5-(carbamoylamino)pentanamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-5-(carbamoylamino)pentanamide
PubChem CID36556620
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC NameN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-5-(carbamoylamino)pentanamide
SMILESNC(=O)NCCCCC(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H22N4O2S/c21-20(26)22-12-4-3-7-18(25)23-15-10-8-14(9-11-15)13-19-24-16-5-1-2-6-17(16)27-19/h1-2,5-6,8-11H,3-4,7,12-13H2,(H,23,25)(H3,21,22,26)
InChIKeyHSNHKSZBIXDKCY-UHFFFAOYSA-N
XLogP3.66
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-4-oxobutyl]benzamide
CID 39777158
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-(2,5-dioxopyrrolidin-1-yl)butanamide
CID 171835845
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-methoxyphenyl)propanamide
CID 86577376
4-amino-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-methoxybutanamide
CID 120587004
3-[4-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]propanoic acid
CID 119252157
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide
CID 112794952
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 60527045
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-nitrophenyl)acetamide
CID 86577333
3-(1,3-benzothiazol-2-yl)-N-[4-(2-hydroxyethyl)phenyl]propanamide
CID 110902223
(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide
CID 7063625
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(2-oxopiperidin-1-yl)acetamide
CID 78868570
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]acetamide;hydrochloride
CID 119684950

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-5-(carbamoylamino)pentanamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-5-(carbamoylamino)pentanamide (CID 36556620) is N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-5-(carbamoylamino)pentanamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-5-(carbamoylamino)pentanamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-5-(carbamoylamino)pentanamide is NC(=O)NCCCCC(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-5-(carbamoylamino)pentanamide?
The InChIKey is HSNHKSZBIXDKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c21-20(26)22-12-4-3-7-18(25)23-15-10-8-14(9-11-15)13-19-24-16-5-1-2-6-17(16)27-19/h1-2,5-6,8-11H,3-4,7,12-13H2,(H,23,25)(H3,21,22,26).
What are the key properties of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-5-(carbamoylamino)pentanamide?
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-5-(carbamoylamino)pentanamide has a molecular weight of 382.49 g/mol, XLogP of 3.66, 8 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]-5-(carbamoylamino)pentanamide is sourced from PubChem (CID 36556620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).