N-[4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]phenyl]-3-methylbutanamide

C17H21N5O2S — CID 55973650

IUPACN-[4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)Nc2nnc(C3CC3)s2)cc1
InChIInChI=1S/C17H21N5O2S/c1-10(2)9-14(23)18-12-5-7-13(8-6-12)19-16(24)20-17-22-21-15(25-17)11-3-4-11/h5-8,10-11H,3-4,9H2,1-2H3,(H,18,23)(H2,19,20,22,24)
InChIKeyRUTDVTUVMPOOIE-UHFFFAOYSA-N
MW359.46 g/mol
LogP4.04
Rot. Bonds6

About N-[4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]phenyl]-3-methylbutanamide

N-[4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]phenyl]-3-methylbutanamide (PubChem CID 55973650) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is N-[4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]phenyl]-3-methylbutanamide
PubChem CID55973650
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC NameN-[4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)Nc2nnc(C3CC3)s2)cc1
InChIInChI=1S/C17H21N5O2S/c1-10(2)9-14(23)18-12-5-7-13(8-6-12)19-16(24)20-17-22-21-15(25-17)11-3-4-11/h5-8,10-11H,3-4,9H2,1-2H3,(H,18,23)(H2,19,20,22,24)
InChIKeyRUTDVTUVMPOOIE-UHFFFAOYSA-N
XLogP4.04
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)-3-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)urea
CID 808855
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-phenylbutanamide
CID 5154361
1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[4-(oxan-4-yl)phenyl]urea
CID 166306171
1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(1-hydroxypropan-2-yl)urea
CID 47196431
3-methyl-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide
CID 16876533
3-methyl-N-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]butanamide
CID 42335736
1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(2S)-3-methylbutan-2-yl]urea
CID 52593631
N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-(4-methylphenyl)butanediamide
CID 1402158
3-methyl-N-[4-(phenylcarbamoylamino)phenyl]butanamide
CID 17193970
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-methylbutanamide
CID 42936586
N-(4-bromophenyl)-N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)butanediamide
CID 1400083
N-[5-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 139461012

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]phenyl]-3-methylbutanamide?
The IUPAC name of N-[4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]phenyl]-3-methylbutanamide (CID 55973650) is N-[4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]phenyl]-3-methylbutanamide is CC(C)CC(=O)Nc1ccc(NC(=O)Nc2nnc(C3CC3)s2)cc1.
What is the InChIKey of N-[4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]phenyl]-3-methylbutanamide?
The InChIKey is RUTDVTUVMPOOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-10(2)9-14(23)18-12-5-7-13(8-6-12)19-16(24)20-17-22-21-15(25-17)11-3-4-11/h5-8,10-11H,3-4,9H2,1-2H3,(H,18,23)(H2,19,20,22,24).
What are the key properties of N-[4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]phenyl]-3-methylbutanamide?
N-[4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]phenyl]-3-methylbutanamide has a molecular weight of 359.46 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]phenyl]-3-methylbutanamide is sourced from PubChem (CID 55973650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).