3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]pentanoic acid

C12H20N4O3S — CID 106262242

IUPAC3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]pentanoic acid
SMILESCCC(CC(=O)O)NC(=O)Nc1nnc(CC(C)C)s1
InChIInChI=1S/C12H20N4O3S/c1-4-8(6-10(17)18)13-11(19)14-12-16-15-9(20-12)5-7(2)3/h7-8H,4-6H2,1-3H3,(H,17,18)(H2,13,14,16,19)
InChIKeyDZFSRLVXSSXHBW-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.11
Rot. Bonds7

About 3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]pentanoic acid

3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]pentanoic acid (PubChem CID 106262242) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]pentanoic acid
PubChem CID106262242
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]pentanoic acid
SMILESCCC(CC(=O)O)NC(=O)Nc1nnc(CC(C)C)s1
InChIInChI=1S/C12H20N4O3S/c1-4-8(6-10(17)18)13-11(19)14-12-16-15-9(20-12)5-7(2)3/h7-8H,4-6H2,1-3H3,(H,17,18)(H2,13,14,16,19)
InChIKeyDZFSRLVXSSXHBW-UHFFFAOYSA-N
XLogP2.11
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-methyl-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]pentanoic acid
CID 106262198
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 825378
3,3-dimethyl-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]butanoic acid
CID 106262263
2-[[2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]acetyl]amino]acetic acid
CID 106262181
3-chloro-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 106260360
2-methyl-3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanoic acid
CID 106262182
3-amino-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 103580701
2-acetamido-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 47097701
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 9450377
(Z)-4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobut-2-enoic acid
CID 24836004
3-bromo-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 103601483
2-(methylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 91654516

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]pentanoic acid?
The IUPAC name of 3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]pentanoic acid (CID 106262242) is 3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]pentanoic acid.
What is the SMILES notation for 3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]pentanoic acid?
The canonical SMILES for 3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]pentanoic acid is CCC(CC(=O)O)NC(=O)Nc1nnc(CC(C)C)s1.
What is the InChIKey of 3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]pentanoic acid?
The InChIKey is DZFSRLVXSSXHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-4-8(6-10(17)18)13-11(19)14-12-16-15-9(20-12)5-7(2)3/h7-8H,4-6H2,1-3H3,(H,17,18)(H2,13,14,16,19).
What are the key properties of 3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]pentanoic acid?
3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]pentanoic acid has a molecular weight of 300.38 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]pentanoic acid is sourced from PubChem (CID 106262242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).