N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-5-(methylaminomethyl)-1H-pyrrole-2-carboxamide

C23H27N5O4S2 — CID 20635507

IUPACN-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-5-(methylaminomethyl)-1H-pyrrole-2-carboxamide
SMILESCNCc1ccc(C(=O)Nc2ncc(Sc3cc(C(=O)N4CCOCC4)c(OC)cc3C)s2)[nH]1
InChIInChI=1S/C23H27N5O4S2/c1-14-10-18(31-3)16(22(30)28-6-8-32-9-7-28)11-19(14)33-20-13-25-23(34-20)27-21(29)17-5-4-15(26-17)12-24-2/h4-5,10-11,13,24,26H,6-9,12H2,1-3H3,(H,25,27,29)
InChIKeyKBIXYYWXSZPVEV-UHFFFAOYSA-N
MW501.63 g/mol
LogP3.38
Rot. Bonds8

About N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-5-(methylaminomethyl)-1H-pyrrole-2-carboxamide

N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-5-(methylaminomethyl)-1H-pyrrole-2-carboxamide (PubChem CID 20635507) has the molecular formula C23H27N5O4S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-5-(methylaminomethyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-5-(methylaminomethyl)-1H-pyrrole-2-carboxamide
PubChem CID20635507
Molecular FormulaC23H27N5O4S2
Molecular Weight501.63 g/mol
Exact Mass501.15
IUPAC NameN-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-5-(methylaminomethyl)-1H-pyrrole-2-carboxamide
SMILESCNCc1ccc(C(=O)Nc2ncc(Sc3cc(C(=O)N4CCOCC4)c(OC)cc3C)s2)[nH]1
InChIInChI=1S/C23H27N5O4S2/c1-14-10-18(31-3)16(22(30)28-6-8-32-9-7-28)11-19(14)33-20-13-25-23(34-20)27-21(29)17-5-4-15(26-17)12-24-2/h4-5,10-11,13,24,26H,6-9,12H2,1-3H3,(H,25,27,29)
InChIKeyKBIXYYWXSZPVEV-UHFFFAOYSA-N
XLogP3.38
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-5-(methylaminomethyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-5-(methylaminomethyl)-1H-pyrrole-2-carboxamide (CID 20635507) is N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-5-(methylaminomethyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-5-(methylaminomethyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-5-(methylaminomethyl)-1H-pyrrole-2-carboxamide is CNCc1ccc(C(=O)Nc2ncc(Sc3cc(C(=O)N4CCOCC4)c(OC)cc3C)s2)[nH]1.
What is the InChIKey of N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-5-(methylaminomethyl)-1H-pyrrole-2-carboxamide?
The InChIKey is KBIXYYWXSZPVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4S2/c1-14-10-18(31-3)16(22(30)28-6-8-32-9-7-28)11-19(14)33-20-13-25-23(34-20)27-21(29)17-5-4-15(26-17)12-24-2/h4-5,10-11,13,24,26H,6-9,12H2,1-3H3,(H,25,27,29).
What are the key properties of N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-5-(methylaminomethyl)-1H-pyrrole-2-carboxamide?
N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-5-(methylaminomethyl)-1H-pyrrole-2-carboxamide has a molecular weight of 501.63 g/mol, XLogP of 3.38, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-5-(methylaminomethyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 20635507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).