N-[[(2S)-1-[2-[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C27H29ClN6O6S4 — CID 59056867

IUPACN-[[(2S)-1-[2-[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESO=C(NC[C@@H]1CCCN1C(=O)CN1CCC[C@H](NS(=O)(=O)c2ccc(-c3ccc(Cl)s3)s2)C1=O)c1cnc2n(c1=O)CCS2
InChIInChI=1S/C27H29ClN6O6S4/c28-21-7-5-19(42-21)20-6-8-23(43-20)44(39,40)31-18-4-2-9-32(26(18)38)15-22(35)33-10-1-3-16(33)13-29-24(36)17-14-30-27-34(25(17)37)11-12-41-27/h5-8,14,16,18,31H,1-4,9-13,15H2,(H,29,36)/t16-,18-/m0/s1
InChIKeyBFHLLPVJOMCNEB-WMZOPIPTSA-N
MW697.29 g/mol
LogP2.48
Rot. Bonds9

About N-[[(2S)-1-[2-[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

N-[[(2S)-1-[2-[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 59056867) has the molecular formula C27H29ClN6O6S4 and a molecular weight of 697.29 g/mol. Its IUPAC name is N-[[(2S)-1-[2-[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-1-[2-[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID59056867
Molecular FormulaC27H29ClN6O6S4
Molecular Weight697.29 g/mol
Exact Mass696.07
IUPAC NameN-[[(2S)-1-[2-[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESO=C(NC[C@@H]1CCCN1C(=O)CN1CCC[C@H](NS(=O)(=O)c2ccc(-c3ccc(Cl)s3)s2)C1=O)c1cnc2n(c1=O)CCS2
InChIInChI=1S/C27H29ClN6O6S4/c28-21-7-5-19(42-21)20-6-8-23(43-20)44(39,40)31-18-4-2-9-32(26(18)38)15-22(35)33-10-1-3-16(33)13-29-24(36)17-14-30-27-34(25(17)37)11-12-41-27/h5-8,14,16,18,31H,1-4,9-13,15H2,(H,29,36)/t16-,18-/m0/s1
InChIKeyBFHLLPVJOMCNEB-WMZOPIPTSA-N
XLogP2.48
TPSA150.78 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.29
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[2-[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of N-[[(2S)-1-[2-[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 59056867) is N-[[(2S)-1-[2-[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[[(2S)-1-[2-[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-[[(2S)-1-[2-[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is O=C(NC[C@@H]1CCCN1C(=O)CN1CCC[C@H](NS(=O)(=O)c2ccc(-c3ccc(Cl)s3)s2)C1=O)c1cnc2n(c1=O)CCS2.
What is the InChIKey of N-[[(2S)-1-[2-[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is BFHLLPVJOMCNEB-WMZOPIPTSA-N. The full InChI is InChI=1S/C27H29ClN6O6S4/c28-21-7-5-19(42-21)20-6-8-23(43-20)44(39,40)31-18-4-2-9-32(26(18)38)15-22(35)33-10-1-3-16(33)13-29-24(36)17-14-30-27-34(25(17)37)11-12-41-27/h5-8,14,16,18,31H,1-4,9-13,15H2,(H,29,36)/t16-,18-/m0/s1.
What are the key properties of N-[[(2S)-1-[2-[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
N-[[(2S)-1-[2-[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 697.29 g/mol, XLogP of 2.48, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-[2-[(3S)-3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 59056867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).