(1-carbamoylpiperidin-3-yl) 4-(carbamoylamino)-2-methylsulfanyl-1,3-thiazole-5-carboxylate

C12H17N5O4S2 — CID 90761027

IUPAC(1-carbamoylpiperidin-3-yl) 4-(carbamoylamino)-2-methylsulfanyl-1,3-thiazole-5-carboxylate
SMILESCSc1nc(NC(N)=O)c(C(=O)OC2CCCN(C(N)=O)C2)s1
InChIInChI=1S/C12H17N5O4S2/c1-22-12-16-8(15-10(13)19)7(23-12)9(18)21-6-3-2-4-17(5-6)11(14)20/h6H,2-5H2,1H3,(H2,14,20)(H3,13,15,19)
InChIKeyTWEJEPGRJCAWKV-UHFFFAOYSA-N
MW359.43 g/mol
LogP1.06
Rot. Bonds4

About (1-carbamoylpiperidin-3-yl) 4-(carbamoylamino)-2-methylsulfanyl-1,3-thiazole-5-carboxylate

(1-carbamoylpiperidin-3-yl) 4-(carbamoylamino)-2-methylsulfanyl-1,3-thiazole-5-carboxylate (PubChem CID 90761027) has the molecular formula C12H17N5O4S2 and a molecular weight of 359.43 g/mol. Its IUPAC name is (1-carbamoylpiperidin-3-yl) 4-(carbamoylamino)-2-methylsulfanyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name(1-carbamoylpiperidin-3-yl) 4-(carbamoylamino)-2-methylsulfanyl-1,3-thiazole-5-carboxylate
PubChem CID90761027
Molecular FormulaC12H17N5O4S2
Molecular Weight359.43 g/mol
Exact Mass359.07
IUPAC Name(1-carbamoylpiperidin-3-yl) 4-(carbamoylamino)-2-methylsulfanyl-1,3-thiazole-5-carboxylate
SMILESCSc1nc(NC(N)=O)c(C(=O)OC2CCCN(C(N)=O)C2)s1
InChIInChI=1S/C12H17N5O4S2/c1-22-12-16-8(15-10(13)19)7(23-12)9(18)21-6-3-2-4-17(5-6)11(14)20/h6H,2-5H2,1H3,(H2,14,20)(H3,13,15,19)
InChIKeyTWEJEPGRJCAWKV-UHFFFAOYSA-N
XLogP1.06
TPSA140.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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(1-carbamoylpiperidin-3-yl) carbamate
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(1-carbamoylpiperidin-3-yl) 2-(carbamoylamino)-5-(2-fluorophenyl)thiophene-3-carboxylate
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(1-carbamoylazepan-3-yl) 3-(carbamoylamino)-5-(3-chlorophenyl)thiophene-2-carboxylate
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(1-carbamoylazepan-3-yl) 2-(carbamoylamino)-5-(3-fluorophenyl)thiophene-3-carboxylate
CID 90793053
(1-carbamoylpiperidin-3-yl) 2-(carbamoylamino)-5-[3-(piperidine-1-carbonyl)phenyl]thiophene-3-carboxylate
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CID 123219786
methyl 1-carbamoylpiperidine-3-carboxylate
CID 66776661
(1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamoylamino]thiophene-2-carboxylate
CID 90701259
(1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[(4-nitrophenyl)carbamoylamino]thiophene-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (1-carbamoylpiperidin-3-yl) 4-(carbamoylamino)-2-methylsulfanyl-1,3-thiazole-5-carboxylate?
The IUPAC name of (1-carbamoylpiperidin-3-yl) 4-(carbamoylamino)-2-methylsulfanyl-1,3-thiazole-5-carboxylate (CID 90761027) is (1-carbamoylpiperidin-3-yl) 4-(carbamoylamino)-2-methylsulfanyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for (1-carbamoylpiperidin-3-yl) 4-(carbamoylamino)-2-methylsulfanyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for (1-carbamoylpiperidin-3-yl) 4-(carbamoylamino)-2-methylsulfanyl-1,3-thiazole-5-carboxylate is CSc1nc(NC(N)=O)c(C(=O)OC2CCCN(C(N)=O)C2)s1.
What is the InChIKey of (1-carbamoylpiperidin-3-yl) 4-(carbamoylamino)-2-methylsulfanyl-1,3-thiazole-5-carboxylate?
The InChIKey is TWEJEPGRJCAWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O4S2/c1-22-12-16-8(15-10(13)19)7(23-12)9(18)21-6-3-2-4-17(5-6)11(14)20/h6H,2-5H2,1H3,(H2,14,20)(H3,13,15,19).
What are the key properties of (1-carbamoylpiperidin-3-yl) 4-(carbamoylamino)-2-methylsulfanyl-1,3-thiazole-5-carboxylate?
(1-carbamoylpiperidin-3-yl) 4-(carbamoylamino)-2-methylsulfanyl-1,3-thiazole-5-carboxylate has a molecular weight of 359.43 g/mol, XLogP of 1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carbamoylpiperidin-3-yl) 4-(carbamoylamino)-2-methylsulfanyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 90761027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).