N-[(2S,4S)-2-[(3-amino-3-oxopropyl)carbamoyl]-1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]-4-methylthiadiazole-5-carboxamide

C17H22N8O4S2 — CID 7114635

IUPACN-[(2S,4S)-2-[(3-amino-3-oxopropyl)carbamoyl]-1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)N[C@H]1CCN(C(=O)c2snnc2C)[C@H](C(=O)NCCC(N)=O)C1
InChIInChI=1S/C17H22N8O4S2/c1-8-13(30-23-21-8)16(28)20-10-4-6-25(17(29)14-9(2)22-24-31-14)11(7-10)15(27)19-5-3-12(18)26/h10-11H,3-7H2,1-2H3,(H2,18,26)(H,19,27)(H,20,28)/t10-,11-/m0/s1
InChIKeyLUQQONBCVOAQBV-QWRGUYRKSA-N
MW466.55 g/mol
LogP-0.60
Rot. Bonds7

About N-[(2S,4S)-2-[(3-amino-3-oxopropyl)carbamoyl]-1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]-4-methylthiadiazole-5-carboxamide

N-[(2S,4S)-2-[(3-amino-3-oxopropyl)carbamoyl]-1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]-4-methylthiadiazole-5-carboxamide (PubChem CID 7114635) has the molecular formula C17H22N8O4S2 and a molecular weight of 466.55 g/mol. Its IUPAC name is N-[(2S,4S)-2-[(3-amino-3-oxopropyl)carbamoyl]-1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S,4S)-2-[(3-amino-3-oxopropyl)carbamoyl]-1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]-4-methylthiadiazole-5-carboxamide
PubChem CID7114635
Molecular FormulaC17H22N8O4S2
Molecular Weight466.55 g/mol
Exact Mass466.12
IUPAC NameN-[(2S,4S)-2-[(3-amino-3-oxopropyl)carbamoyl]-1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)N[C@H]1CCN(C(=O)c2snnc2C)[C@H](C(=O)NCCC(N)=O)C1
InChIInChI=1S/C17H22N8O4S2/c1-8-13(30-23-21-8)16(28)20-10-4-6-25(17(29)14-9(2)22-24-31-14)11(7-10)15(27)19-5-3-12(18)26/h10-11H,3-7H2,1-2H3,(H2,18,26)(H,19,27)(H,20,28)/t10-,11-/m0/s1
InChIKeyLUQQONBCVOAQBV-QWRGUYRKSA-N
XLogP-0.60
TPSA173.16 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S)-2-[(3-amino-3-oxopropyl)carbamoyl]-1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-[(2S,4S)-2-[(3-amino-3-oxopropyl)carbamoyl]-1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]-4-methylthiadiazole-5-carboxamide (CID 7114635) is N-[(2S,4S)-2-[(3-amino-3-oxopropyl)carbamoyl]-1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[(2S,4S)-2-[(3-amino-3-oxopropyl)carbamoyl]-1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-[(2S,4S)-2-[(3-amino-3-oxopropyl)carbamoyl]-1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]-4-methylthiadiazole-5-carboxamide is Cc1nnsc1C(=O)N[C@H]1CCN(C(=O)c2snnc2C)[C@H](C(=O)NCCC(N)=O)C1.
What is the InChIKey of N-[(2S,4S)-2-[(3-amino-3-oxopropyl)carbamoyl]-1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]-4-methylthiadiazole-5-carboxamide?
The InChIKey is LUQQONBCVOAQBV-QWRGUYRKSA-N. The full InChI is InChI=1S/C17H22N8O4S2/c1-8-13(30-23-21-8)16(28)20-10-4-6-25(17(29)14-9(2)22-24-31-14)11(7-10)15(27)19-5-3-12(18)26/h10-11H,3-7H2,1-2H3,(H2,18,26)(H,19,27)(H,20,28)/t10-,11-/m0/s1.
What are the key properties of N-[(2S,4S)-2-[(3-amino-3-oxopropyl)carbamoyl]-1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]-4-methylthiadiazole-5-carboxamide?
N-[(2S,4S)-2-[(3-amino-3-oxopropyl)carbamoyl]-1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]-4-methylthiadiazole-5-carboxamide has a molecular weight of 466.55 g/mol, XLogP of -0.60, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S)-2-[(3-amino-3-oxopropyl)carbamoyl]-1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 7114635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).