N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzamide

C18H21N7O3S — CID 87953624

IUPACN-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzamide
SMILESCC(C)CC(NC(=O)c1ccc(NC(=O)Nc2nncs2)cc1)C(=O)N(C)C#N
InChIInChI=1S/C18H21N7O3S/c1-11(2)8-14(16(27)25(3)9-19)22-15(26)12-4-6-13(7-5-12)21-17(28)23-18-24-20-10-29-18/h4-7,10-11,14H,8H2,1-3H3,(H,22,26)(H2,21,23,24,28)
InChIKeyLBFAZXLPPRSWKT-UHFFFAOYSA-N
MW415.48 g/mol
LogP2.27
Rot. Bonds7

About N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzamide

N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzamide (PubChem CID 87953624) has the molecular formula C18H21N7O3S and a molecular weight of 415.48 g/mol. Its IUPAC name is N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzamide.

Molecular Properties

Compound NameN-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzamide
PubChem CID87953624
Molecular FormulaC18H21N7O3S
Molecular Weight415.48 g/mol
Exact Mass415.14
IUPAC NameN-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzamide
SMILESCC(C)CC(NC(=O)c1ccc(NC(=O)Nc2nncs2)cc1)C(=O)N(C)C#N
InChIInChI=1S/C18H21N7O3S/c1-11(2)8-14(16(27)25(3)9-19)22-15(26)12-4-6-13(7-5-12)21-17(28)23-18-24-20-10-29-18/h4-7,10-11,14H,8H2,1-3H3,(H,22,26)(H2,21,23,24,28)
InChIKeyLBFAZXLPPRSWKT-UHFFFAOYSA-N
XLogP2.27
TPSA140.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

2-morpholin-4-ylethyl N-[4-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]carbamate
CID 87953171
3-(carbamoylamino)-N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 87953139
N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(4-pyridin-4-ylpiperazin-1-yl)benzamide
CID 22893090
4-acetamido-N-[1-[cyano(methyl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 87927250
3,5-dichloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid
CID 87913014
3-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]-4-methylbenzoic acid
CID 87912937
N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-(furan-2-ylmethylcarbamoylamino)benzamide
CID 87953602
1-[4-(1-hydroxyethyl)phenyl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 61346278
N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3,5-bis(furan-2-yl)benzamide
CID 87913003
3-chloro-N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2,6-dichlorophenyl)benzamide
CID 87912969
N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2-pyrrolidin-1-ylethylsulfonyl)benzamide
CID 87454760
N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide
CID 71550994

Frequently Asked Questions

What is the IUPAC name of N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzamide?
The IUPAC name of N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzamide (CID 87953624) is N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzamide.
What is the SMILES notation for N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzamide?
The canonical SMILES for N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzamide is CC(C)CC(NC(=O)c1ccc(NC(=O)Nc2nncs2)cc1)C(=O)N(C)C#N.
What is the InChIKey of N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzamide?
The InChIKey is LBFAZXLPPRSWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O3S/c1-11(2)8-14(16(27)25(3)9-19)22-15(26)12-4-6-13(7-5-12)21-17(28)23-18-24-20-10-29-18/h4-7,10-11,14H,8H2,1-3H3,(H,22,26)(H2,21,23,24,28).
What are the key properties of N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzamide?
N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzamide has a molecular weight of 415.48 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzamide is sourced from PubChem (CID 87953624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).