N-[3-(diethylamino)propyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide

C30H33N5O2S2 — CID 3170754

IUPACN-[3-(diethylamino)propyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCCN(CC)CCCN(C(=O)c1cc2c(C)nn(-c3ccccc3)c2s1)c1nc(-c2ccc(OC)cc2)cs1
InChIInChI=1S/C30H33N5O2S2/c1-5-33(6-2)17-10-18-34(30-31-26(20-38-30)22-13-15-24(37-4)16-14-22)28(36)27-19-25-21(3)32-35(29(25)39-27)23-11-8-7-9-12-23/h7-9,11-16,19-20H,5-6,10,17-18H2,1-4H3
InChIKeyVJCNJHGOAQKLSV-UHFFFAOYSA-N
MW559.76 g/mol
LogP6.91
Rot. Bonds11

About N-[3-(diethylamino)propyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide

N-[3-(diethylamino)propyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 3170754) has the molecular formula C30H33N5O2S2 and a molecular weight of 559.76 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID3170754
Molecular FormulaC30H33N5O2S2
Molecular Weight559.76 g/mol
Exact Mass559.21
IUPAC NameN-[3-(diethylamino)propyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCCN(CC)CCCN(C(=O)c1cc2c(C)nn(-c3ccccc3)c2s1)c1nc(-c2ccc(OC)cc2)cs1
InChIInChI=1S/C30H33N5O2S2/c1-5-33(6-2)17-10-18-34(30-31-26(20-38-30)22-13-15-24(37-4)16-14-22)28(36)27-19-25-21(3)32-35(29(25)39-27)23-11-8-7-9-12-23/h7-9,11-16,19-20H,5-6,10,17-18H2,1-4H3
InChIKeyVJCNJHGOAQKLSV-UHFFFAOYSA-N
XLogP6.91
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.76
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)propyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of N-[3-(diethylamino)propyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide (CID 3170754) is N-[3-(diethylamino)propyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide is CCN(CC)CCCN(C(=O)c1cc2c(C)nn(-c3ccccc3)c2s1)c1nc(-c2ccc(OC)cc2)cs1.
What is the InChIKey of N-[3-(diethylamino)propyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is VJCNJHGOAQKLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O2S2/c1-5-33(6-2)17-10-18-34(30-31-26(20-38-30)22-13-15-24(37-4)16-14-22)28(36)27-19-25-21(3)32-35(29(25)39-27)23-11-8-7-9-12-23/h7-9,11-16,19-20H,5-6,10,17-18H2,1-4H3.
What are the key properties of N-[3-(diethylamino)propyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
N-[3-(diethylamino)propyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 559.76 g/mol, XLogP of 6.91, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 3170754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).