N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-amine

C29H23N7O3S — CID 118340746

IUPACN-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-amine
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3sc(-c4ncco4)nc3-c3ccccc3)c12
InChIInChI=1S/C29H23N7O3S/c1-14-22(15(2)39-36-14)19-12-20-18(13-21(19)37-4)23-25(33-20)31-16(3)32-26(23)35-28-24(17-8-6-5-7-9-17)34-29(40-28)27-30-10-11-38-27/h5-13H,1-4H3,(H2,31,32,33,35)
InChIKeyKCIUTITXWANDDT-UHFFFAOYSA-N
MW549.62 g/mol
LogP7.22
Rot. Bonds6

About N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-amine

N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-amine (PubChem CID 118340746) has the molecular formula C29H23N7O3S and a molecular weight of 549.62 g/mol. Its IUPAC name is N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-amine.

Molecular Properties

Compound NameN-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-amine
PubChem CID118340746
Molecular FormulaC29H23N7O3S
Molecular Weight549.62 g/mol
Exact Mass549.16
IUPAC NameN-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-amine
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3sc(-c4ncco4)nc3-c3ccccc3)c12
InChIInChI=1S/C29H23N7O3S/c1-14-22(15(2)39-36-14)19-12-20-18(13-21(19)37-4)23-25(33-20)31-16(3)32-26(23)35-28-24(17-8-6-5-7-9-17)34-29(40-28)27-30-10-11-38-27/h5-13H,1-4H3,(H2,31,32,33,35)
InChIKeyKCIUTITXWANDDT-UHFFFAOYSA-N
XLogP7.22
TPSA127.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.62
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-amine?
The IUPAC name of N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-amine (CID 118340746) is N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-amine.
What is the SMILES notation for N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-amine?
The canonical SMILES for N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-amine is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3sc(-c4ncco4)nc3-c3ccccc3)c12.
What is the InChIKey of N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-amine?
The InChIKey is KCIUTITXWANDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N7O3S/c1-14-22(15(2)39-36-14)19-12-20-18(13-21(19)37-4)23-25(33-20)31-16(3)32-26(23)35-28-24(17-8-6-5-7-9-17)34-29(40-28)27-30-10-11-38-27/h5-13H,1-4H3,(H2,31,32,33,35).
What are the key properties of N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-amine?
N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-amine has a molecular weight of 549.62 g/mol, XLogP of 7.22, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-amine is sourced from PubChem (CID 118340746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).