2-[4-[5-[[4-(4-chlorothiophen-2-yl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid

C25H30ClN7O3S2 — CID 138639848

IUPAC2-[4-[5-[[4-(4-chlorothiophen-2-yl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid
SMILESCC1CCCN1Cc1sc(NC(=O)c2cnc(N3CCN(CC(=O)O)CC3C)cn2)nc1-c1cc(Cl)cs1
InChIInChI=1S/C25H30ClN7O3S2/c1-15-4-3-5-32(15)12-20-23(19-8-17(26)14-37-19)29-25(38-20)30-24(36)18-9-28-21(10-27-18)33-7-6-31(11-16(33)2)13-22(34)35/h8-10,14-16H,3-7,11-13H2,1-2H3,(H,34,35)(H,29,30,36)
InChIKeyUKXAOIMONATFFC-UHFFFAOYSA-N
MW576.15 g/mol
LogP4.15
Rot. Bonds8

About 2-[4-[5-[[4-(4-chlorothiophen-2-yl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid

2-[4-[5-[[4-(4-chlorothiophen-2-yl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid (PubChem CID 138639848) has the molecular formula C25H30ClN7O3S2 and a molecular weight of 576.15 g/mol. Its IUPAC name is 2-[4-[5-[[4-(4-chlorothiophen-2-yl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[[4-(4-chlorothiophen-2-yl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid
PubChem CID138639848
Molecular FormulaC25H30ClN7O3S2
Molecular Weight576.15 g/mol
Exact Mass575.15
IUPAC Name2-[4-[5-[[4-(4-chlorothiophen-2-yl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid
SMILESCC1CCCN1Cc1sc(NC(=O)c2cnc(N3CCN(CC(=O)O)CC3C)cn2)nc1-c1cc(Cl)cs1
InChIInChI=1S/C25H30ClN7O3S2/c1-15-4-3-5-32(15)12-20-23(19-8-17(26)14-37-19)29-25(38-20)30-24(36)18-9-28-21(10-27-18)33-7-6-31(11-16(33)2)13-22(34)35/h8-10,14-16H,3-7,11-13H2,1-2H3,(H,34,35)(H,29,30,36)
InChIKeyUKXAOIMONATFFC-UHFFFAOYSA-N
XLogP4.15
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.15
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[5-[[4-(4-chlorothiophen-2-yl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[[4-(4-chlorothiophen-2-yl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[5-[[4-(4-chlorothiophen-2-yl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid (CID 138639848) is 2-[4-[5-[[4-(4-chlorothiophen-2-yl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[5-[[4-(4-chlorothiophen-2-yl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[5-[[4-(4-chlorothiophen-2-yl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid is CC1CCCN1Cc1sc(NC(=O)c2cnc(N3CCN(CC(=O)O)CC3C)cn2)nc1-c1cc(Cl)cs1.
What is the InChIKey of 2-[4-[5-[[4-(4-chlorothiophen-2-yl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid?
The InChIKey is UKXAOIMONATFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN7O3S2/c1-15-4-3-5-32(15)12-20-23(19-8-17(26)14-37-19)29-25(38-20)30-24(36)18-9-28-21(10-27-18)33-7-6-31(11-16(33)2)13-22(34)35/h8-10,14-16H,3-7,11-13H2,1-2H3,(H,34,35)(H,29,30,36).
What are the key properties of 2-[4-[5-[[4-(4-chlorothiophen-2-yl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid?
2-[4-[5-[[4-(4-chlorothiophen-2-yl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid has a molecular weight of 576.15 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[[4-(4-chlorothiophen-2-yl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid is sourced from PubChem (CID 138639848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).