N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-(carbamoylamino)pentanamide

C17H21BrN4O2S — CID 60515117

IUPACN-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-(carbamoylamino)pentanamide
SMILESCc1cc(Cc2cnc(NC(=O)CCCCNC(N)=O)s2)ccc1Br
InChIInChI=1S/C17H21BrN4O2S/c1-11-8-12(5-6-14(11)18)9-13-10-21-17(25-13)22-15(23)4-2-3-7-20-16(19)24/h5-6,8,10H,2-4,7,9H2,1H3,(H3,19,20,24)(H,21,22,23)
InChIKeyZMQOKGYIIUTEDU-UHFFFAOYSA-N
MW425.35 g/mol
LogP3.58
Rot. Bonds8

About N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-(carbamoylamino)pentanamide

N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-(carbamoylamino)pentanamide (PubChem CID 60515117) has the molecular formula C17H21BrN4O2S and a molecular weight of 425.35 g/mol. Its IUPAC name is N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-(carbamoylamino)pentanamide.

Molecular Properties

Compound NameN-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-(carbamoylamino)pentanamide
PubChem CID60515117
Molecular FormulaC17H21BrN4O2S
Molecular Weight425.35 g/mol
Exact Mass424.06
IUPAC NameN-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-(carbamoylamino)pentanamide
SMILESCc1cc(Cc2cnc(NC(=O)CCCCNC(N)=O)s2)ccc1Br
InChIInChI=1S/C17H21BrN4O2S/c1-11-8-12(5-6-14(11)18)9-13-10-21-17(25-13)22-15(23)4-2-3-7-20-16(19)24/h5-6,8,10H,2-4,7,9H2,1H3,(H3,19,20,24)(H,21,22,23)
InChIKeyZMQOKGYIIUTEDU-UHFFFAOYSA-N
XLogP3.58
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.35
LogP ≤ 53.58
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

4-amino-N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]butanamide
CID 119295773
3-[[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
CID 122093549
N-(4-bromo-3-methylphenyl)-5-(carbamoylamino)pentanamide
CID 29206931
N-[2-[[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-methylfuran-3-carboxamide
CID 55843482
N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-cyanobenzamide
CID 52648387
6-acetamido-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]hexanamide
CID 78843663
N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2H-benzotriazole-5-carboxamide
CID 55845141
4-acetyl-N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide
CID 55845271
N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-(propan-2-ylamino)propanamide
CID 166226064
N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-butanoylpiperidine-4-carboxamide
CID 55880655
N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-phenylpropanamide
CID 18827810
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-pyridin-4-ylpropanamide
CID 60509519

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-(carbamoylamino)pentanamide?
The IUPAC name of N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-(carbamoylamino)pentanamide (CID 60515117) is N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-(carbamoylamino)pentanamide.
What is the SMILES notation for N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-(carbamoylamino)pentanamide?
The canonical SMILES for N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-(carbamoylamino)pentanamide is Cc1cc(Cc2cnc(NC(=O)CCCCNC(N)=O)s2)ccc1Br.
What is the InChIKey of N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-(carbamoylamino)pentanamide?
The InChIKey is ZMQOKGYIIUTEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O2S/c1-11-8-12(5-6-14(11)18)9-13-10-21-17(25-13)22-15(23)4-2-3-7-20-16(19)24/h5-6,8,10H,2-4,7,9H2,1H3,(H3,19,20,24)(H,21,22,23).
What are the key properties of N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-(carbamoylamino)pentanamide?
N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-(carbamoylamino)pentanamide has a molecular weight of 425.35 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-(carbamoylamino)pentanamide is sourced from PubChem (CID 60515117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).