4-chloro-N,N-dimethyl-5-[[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-amine

C22H29ClN6S — CID 126465254

IUPAC4-chloro-N,N-dimethyl-5-[[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-amine
SMILESCc1cc2nc(N3CCCN(Cc4sc(N(C)C)nc4Cl)CC3)nc(C)c2cc1C
InChIInChI=1S/C22H29ClN6S/c1-14-11-17-16(3)24-21(25-18(17)12-15(14)2)29-8-6-7-28(9-10-29)13-19-20(23)26-22(30-19)27(4)5/h11-12H,6-10,13H2,1-5H3
InChIKeyUYQHTVKMHIOGSG-UHFFFAOYSA-N
MW445.04 g/mol
LogP4.44
Rot. Bonds4

About 4-chloro-N,N-dimethyl-5-[[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-amine

4-chloro-N,N-dimethyl-5-[[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-amine (PubChem CID 126465254) has the molecular formula C22H29ClN6S and a molecular weight of 445.04 g/mol. Its IUPAC name is 4-chloro-N,N-dimethyl-5-[[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-chloro-N,N-dimethyl-5-[[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-amine
PubChem CID126465254
Molecular FormulaC22H29ClN6S
Molecular Weight445.04 g/mol
Exact Mass444.19
IUPAC Name4-chloro-N,N-dimethyl-5-[[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-amine
SMILESCc1cc2nc(N3CCCN(Cc4sc(N(C)C)nc4Cl)CC3)nc(C)c2cc1C
InChIInChI=1S/C22H29ClN6S/c1-14-11-17-16(3)24-21(25-18(17)12-15(14)2)29-8-6-7-28(9-10-29)13-19-20(23)26-22(30-19)27(4)5/h11-12H,6-10,13H2,1-5H3
InChIKeyUYQHTVKMHIOGSG-UHFFFAOYSA-N
XLogP4.44
TPSA48.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.04
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N,N-dimethyl-5-[[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-chloro-N,N-dimethyl-5-[[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-amine (CID 126465254) is 4-chloro-N,N-dimethyl-5-[[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-chloro-N,N-dimethyl-5-[[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-chloro-N,N-dimethyl-5-[[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-amine is Cc1cc2nc(N3CCCN(Cc4sc(N(C)C)nc4Cl)CC3)nc(C)c2cc1C.
What is the InChIKey of 4-chloro-N,N-dimethyl-5-[[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-amine?
The InChIKey is UYQHTVKMHIOGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN6S/c1-14-11-17-16(3)24-21(25-18(17)12-15(14)2)29-8-6-7-28(9-10-29)13-19-20(23)26-22(30-19)27(4)5/h11-12H,6-10,13H2,1-5H3.
What are the key properties of 4-chloro-N,N-dimethyl-5-[[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-amine?
4-chloro-N,N-dimethyl-5-[[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-amine has a molecular weight of 445.04 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N,N-dimethyl-5-[[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 126465254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).