N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxamide

C20H21N7OS — CID 91229231

IUPACN-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3sc4ncnc5c4c3NC=N5)cc2)CC1
InChIInChI=1S/C20H21N7OS/c1-26-6-8-27(9-7-26)10-13-2-4-14(5-3-13)25-19(28)17-16-15-18(22-11-21-16)23-12-24-20(15)29-17/h2-5,11-12H,6-10H2,1H3,(H,25,28)(H,21,22,23,24)
InChIKeyHLDJXQGQBNFWPD-UHFFFAOYSA-N
MW407.50 g/mol
LogP2.78
Rot. Bonds4

About N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxamide

N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxamide (PubChem CID 91229231) has the molecular formula C20H21N7OS and a molecular weight of 407.50 g/mol. Its IUPAC name is N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxamide
PubChem CID91229231
Molecular FormulaC20H21N7OS
Molecular Weight407.50 g/mol
Exact Mass407.15
IUPAC NameN-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3sc4ncnc5c4c3NC=N5)cc2)CC1
InChIInChI=1S/C20H21N7OS/c1-26-6-8-27(9-7-26)10-13-2-4-14(5-3-13)25-19(28)17-16-15-18(22-11-21-16)23-12-24-20(15)29-17/h2-5,11-12H,6-10H2,1H3,(H,25,28)(H,21,22,23,24)
InChIKeyHLDJXQGQBNFWPD-UHFFFAOYSA-N
XLogP2.78
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Thienopyrimidine deriv. 70
CID 6539978
3-(4-{4-Amino-6-methylthieno[2,3-d]pyrimidin-5-yl}phenyl)-1-benzylurea
CID 6539981
Thienopyrimidine deriv. 51
CID 6540006
Thienopyrimidine deriv. 52
CID 6540007
Thienopyrimidine deriv. 60
CID 6540010
Pmid20346665C24
CID 46866191
Pmid20346665C27
CID 46866192
[6-[[4-[2-(Dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
CID 163183800
5-(4-Bromophenyl)-13-(dimethylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 23634170
5-(4-Chlorophenyl)-13-(dimethylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 23634174
5-(4-Methylphenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 54585405
5-Amino-4-[3-({[4-(trifluoromethyl)phenyl]amino}carbonylamino)phenyl]thiopheno[2,3-d]pyrimidine-6-carboxamide
CID 57403038

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxamide?
The IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxamide (CID 91229231) is N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxamide.
What is the SMILES notation for N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxamide?
The canonical SMILES for N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxamide is CN1CCN(Cc2ccc(NC(=O)c3sc4ncnc5c4c3NC=N5)cc2)CC1.
What is the InChIKey of N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxamide?
The InChIKey is HLDJXQGQBNFWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7OS/c1-26-6-8-27(9-7-26)10-13-2-4-14(5-3-13)25-19(28)17-16-15-18(22-11-21-16)23-12-24-20(15)29-17/h2-5,11-12H,6-10H2,1H3,(H,25,28)(H,21,22,23,24).
What are the key properties of N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxamide?
N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxamide has a molecular weight of 407.50 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,6,8(12),9-pentaene-3-carboxamide is sourced from PubChem (CID 91229231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).